Quasiparticle Calculations in Solids

Solid State Physics - Advances in Research and Applications

Volumn 54, Issue C, 2000, Pages 1-218

  Aulbur, Wilfried G ^a   Jönsson, Lars ^a   Wilkins, John W ^a  

^a OHIO STATE UNIVERSITY   (United States)

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EID: 0012050648     PISSN: 00811947     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S0081-1947(08)60248-9     Document Type: Chapter

References (627)

1. o is the permittivity of vacuum.
2. The self-energy G is related to G via Dyson's equation; see Section II.14, Eq. (2.5).
3. Hedin L. Phys. Rev. 139 (1965) A796
4. Hedin L., and Lundqvist S. In: Seitz F., Turnbull D., and Ehrenreich H. (Eds). Solid State Physics 23 (1969), Academic, New York 1
5. Hybertsen M.S., and Louie S.G. Phys. Rev. Lett. 55 (1985) 1418
6. Godby R.W., Schlüter M., and Sham L.J. Phys. Rev. Lett. 56 (1986) 2415
7. Hybertsen M.S., and Louie S.G. Comm. Cond. Mat. Phys. 13 (1987) 223
8. Bechstedt F. In: Rössler Vieweg U. (Ed). Festköperproblemel Advances in Solid State Physics 32 (1992), Braunschweig, Wiesbaden 161
9. Godby R.W. "Unoccupied Electronic States,". In: Inglesfield J.E., and Fuggle J. (Eds). Topics in Applied Physics 69 (1992), Springer, New York
10. Mahan G.D. Comm. Cond. Matt. Phys. 16 (1994) 333
11. G.D. Mahan E.W. Plummer to appear in Handbook of Surfaces, vol. 2, K. Horn and M. Scheffler.
12. Pollmann J., Krüger P., Rohlfing M., Sabisch M., and Vogel D. Appl. Surf. Sci. 104-105 (1996) 1
13. B. Farid to be published in Electron Correlation in the Solid State, N. H. March World Scientific/Imperial College Press, London, UK.
14. Aryasetiawan F., and Gunnarsson O. Rep. Prog. Phys. 61 (1998) 237
15. We call basis sets that contain functions explicitly centered at atomic sites (e.g., LMTO, Gaussian orbitals, etc.) local-orbital basis sets in this article.
16. The self-energy equals the energy of the bare particle interacting with itself via the polarization cloud that the particle generates in the many-body system.
17. Abrikosov A.A., Gorkov L.P., and Dzyaloshinski I.E. Methods of Quantum Field Theory in Statistical Physics (1975), Dover, New York
18. Fetter A.L., and Walecka J.D. Quantum Theory of Many-Particle Systems (1971), McGraw-Hill, New York
19. Fulde P. Chap. 9. Electron Correlations in Molecules and Solids, Springer Series in Solid-State Sciences 100 (1991), Springer Verlag, Berlin
20. Inkson J.C. Many-body Theory of Solids (1984), Plenum Press, New York
21. Mahan G.D. Many-Particle Physics. 2nd. ed. (1993), Plenum Press, New York
22. Mattuck R.D. A Guide to Feynman Diagrams in the Many-Body Problem (1992), Dover, New York
23. Ψ(rt) destroys an electron at point r and time t.
24. Quasiparticle lifetimes in Si are discussed in connection with Fig. 15.
25. Typical values of Z for semiconductors are listed in Table 9.
26. Hedin L. Nucl. Instr. Meth. Phys. Res. A 308 (1991) 169
27. Hedin L. Int. J. Quant. Chem. 56 (1995) 445
28. Hüfner S. Photoelectron Spectroscopy, Springer Series in Solid-State Sciences (1996), Springer, Berlin
29. Fraxedas J., Kelly M.K., and Cardona M. Phys. Rev. B43 (1991) 2159
30. Smith N.V., Thiry P., and Petroff Y. Phys. Rev. B41 (1993) 15476
31. Other independent-particle Hamiltonians such as Hartree and Hartree-Fock or empirical pseudopotential Hamiltonians have been used as well but to a much lesser extent. See, for instance, Sections II.7 and II.9.
32. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
33. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
34. See the appendix for a brief review of the Kohn-Sham theory and other important concepts of density functional theory.
35. In a crystalline system, i stands for the combination of a band index n, a spin index s, and a wave vector k.
36. Sham L.J. Phys. Rev. B 32 (1985) 3876
37. For a formal expression of the exchange-correlation potential, see, for instance, and references therein.
38. Jones R.O., and Gunnarsson O. Rev. Mod. Phys. 61 (1989) 689
39. In: Lundqvist S., and March N.H. (Eds). Theory of the Inhomogeneous Electron Gas (1983), Plenum Press, New York and London
40. Sham L.J., and Kohn W. Phys. Rev. 145 (1966) 561
41. Perdew J.P., Parr R.G., Levy M., and Balduz J.L. Phys. Rev. Lett. 49 (1982) 1691
42. For a more detailed description, see the appendix.
43. W.G. Aulbur J.W. Wilkins unpublished.
44. Shirley E.L., Zhu X., and Louie S.G. Phys. Rev. B56 (1997) 6648
45. Hybertsen M.S., and Louie S.G. Phys. Rev. B. 43 (1986) 5390
46. Corkill J.L., and Cohen M.L. Phys. Rev. B. 48 (1993) 17622
47. Surh M.P., Louie S.G., and Cohen M.L. Phys. Rev. 43 (1991) 9126
48. Rubio A., Corkill J.L., Cohen M.L., Shirley E.L., and Louie S.G. Phys. Rev. B 48 (1993) 11810
49. Zhu X., and Louie S.G. Phys. Rev. B 43 (1991) 14142
50. Rubio A., and Cohen M.L. Phys. Rev. B 51 (1995) 4343
51. Massidda S., Resta R., Posternak M., and Baldereschi A. Phys. Rev. B 52 (1995) R16977
52. Zakharov O., Rubio A., Blase X., Cohen M.L., and Louie S.G. Phys. Rev. B 50 (1994) 10780
53. Rohlfing M., Kriüer P., and Pollmann J. Phys. Rev. Lett. 75 (1995) 3489
54. Schönberger U., and Aryasetiawan F. Phys. Rev. B 52 (1995) 8788
55. Massidda S., Continenza A., Posternak M., and Baldereschi A. Phys. Rev. B 55 (1997) 13494
56. Aryasetiawan F., and Gunnarsson O. Phys. Rev. Lett. 74 (1995) 3221
57. Albrecht S., Onida G., and Reining L. Phys. Rev. B 55 (1997) 10278
58. Králik B., Chang E.K., and Louie S.G. Phys. Rev. B 57 (1998) 7027
59. M. Palummo L. Reining M. Meyer C.M. Bertoni 22nd International Conference on the Physics of Semiconductors, vol. 1, (D. J. Lockwood ed.) World Scientific, Singapore 1995), 161.
60. Baym G., and Kadanoff L. Phys. Rev. 124 (1961) 287
61. Baym G. Phys. Rev. 127 (1962) 1391
62. von Barth U., and Hedin L. Nuovo Cimento 23B (1974) 1
63. Wendin G. Breakdown of the One-Electron Pictures in Photoelectron Spectra (1981), Springer, Berlin 24
64. Shirley E.L., and Martin R.M. Phys. Rev. B 41 (1993) 15404
65. Aryasetiawan F. Phys. Rev, B 46 (1992) 13051
66. Aryasetiawan F., and von Barth U. Phys. Scripta T 45 (1992) 270
67. Liebsch A. Phys. Rev. B 23 (1981) 5203
68. Springer M., Aryasetiawan F., and Karlsson K. Phys. Rev. Lett. 80 (1998) 2389
69. and references therein.
70. Hedin L., Lundqvist B.I., and Lundqvist S. J. Res. Natl. Bur. Stand. Sect. A 74A (1970) 417
71. Hedin L. Phys. Scripta 21 (1980) 477
72. Langreth D.C. Phys. Rev. B 1 (1970) 471
73. Minnhagen P. J. Phys. C: Sol. State Phys. 8 (1975) 1535
74. Aryasetiawan F., Hedin L., and Karlsson K. Phys. Rev. Lett. 77 (1996) 2268
75. Adler S.L. Phys. Rev. 126 (1962) 413
76. Hybertsen M.S., and Louie S.G. Phys. Rev. B 35 (1987) 5585
77. Wiser N. Phys. Rev. 129 (1963) 62
78. Brinkman W., and Goodman B. Phys. Rev. 149 (1966) 597
79. Hedin L. Arkiv Fysik 30 (1965) 231
80. Phillips J.C. Phys. Rev. 123 (1961) 420
81. Arbman G., and von Barth U. J. Phys. F 5 (1975) 1155
82. Daling R., and van Haeringen W. Phys. Rev. B 40 (1989) 11659
83. Del Sole R., Reining L., and Godby R.W. Phys. Rev. B 49 (1994) 8024
84. Gygi F., and Baldereschi A. Phys. Rev. B 34 (1986) 4405
85. Massidda S., Continenza A., Posternak M., and Baldereschi A. Phys. Rev. Lett. 74 (1995) 2323
86. Walter J.P., and Cohen M.L. Phys. Rev. B 5 (1972) 3101
87. Overhauser A. Phys. Rev. B 3 (1971) 1888
88. Hanke W., and Sham L.J. Phys. Rev. B 38 (1988) 13361
89. Sterne P.A., and Inkson J.C. J. Phys. C: Sol. State Phys. 17 (1984) 1497
90. Lundqvist B.I. Phys. Kondens. Mater. 6 (1967) 206
91. Schreiber M., and Bross H. J. Phys. F: Met. Phys. 13 (1983) 1895
92. Lundqvist B.I. Phys. Kondens. Mat. 6 (1967) 193
93. Lundqvist B.I. Phys. Kondens. Mat. 7 (1968) 117
94. Fleszar A., and Hanke W. Phys. Rev. B 56 (1997) 10228
95. M.M. Rieger L. Steinbeck I.D. White H.N. Rojas R.W. Godby Cond-Mat 9805246.
96. Cappellini G., Del Sole R., Reining L., and Bechstedt F. Phys. Rev. B 47 (1993) 9892
97. Walter J.P., and Cohen M.L. Phys. Rev. B 2 (1970) 1821
98. Levine Z.H., and Louie S.G. Phys. Rev. B 25 (1982) 6310
99. Baldereschi A., and Tosatti E. Phys. Rev. B 17 (1978) 4710
100. Bechstedt F., Del Sole R., Cappellini G., and Reining L. Sol. State Comm. 84 (1992) 765
101. Penn D.R. Phys. Rev. 128 (1962) 2093
102. Ehrenreich H., and Cohen M.H. Phys. Rev. 115 (1959) 786
103. Fry J.L. Phys. Rev. 179 (1969) 892
104. Lipari N.O. J. Chem. Phys. 53 (1970) 1040
105. Hybertsen M.S., and Louie S.G. Phys. Rev. B 37 (1988) 2733
106. Rohlfing M., Krüger P., and Pollmann J. Phys. Rev. B B48 (1993) 17791
107. March N.H. Electron Correlation in Molecules and Condensed Phases (1996), Plenum Press, New York 132
108. Taut M. Phys. Rev. B 9 (1974) 4475
109. Johnson D.L. J. Phys. C: Sol. State Phys. 18 (1985) 2677 and Ref. 44.
110. Engel G.E., and Farid B. Phys. Rev. B 46 (1992) 15812
111. Ummels R.T.M., Bobbert P.A., and van Haeringen W. Phys. Rev. B 57 (1998) 11962
112. Engel G.E., and Farid B. Phys. Rev. B 47 (1993) 15931
113. Zhang S.B., Tománek D., Cohen M.L., Louie S.G., and Hybertsen M.S. Phys. Rev. B 40 (1989) 3162
114. von der Linden W., and Horsch P. Phys. Rev. B 37 (1988) 8351
115. Hott R. Phys. Rev. B 44 (1991) 1057
116. Raether H. Excitation of Plasmons and lnterband Transitions by Electrons, Springer Tracts in Modern Physics 88 (1980), Springer-Verlag, Berlin
117. Table 5.1.
118. Stiebling J., and Raether H. Phys. Rev. Lett. 40 (1978) 1293
119. Watanabe H. J. Phys. Soc. Jpn. 11 (1956) 112
120. von Festenberg C. Z. Phys. 214 (1968) 464
121. Manzke R. J. Phys. C: Sol. State Phys. 13 (1980) 911
122. Backes W.H., Bobbert P.A., and van Haeringen W. Phys. Rev. B 51 (1995) 4950
123. March N.H., and Tosi M.P. Proc. R. Soc. Lond. A 330 (1972) 373
124. Hedin L., and Lundqvist B.I. J. Phys. C: Sol. State Phys. 4 (1971) 2064
125. Kunz A.B., and Lipari N.O. Phys. Rev. B 4 (1971) 1374
126. Lipari N.O., and Fowler W.B. Sol. State Comm. 8 (1970) 1395
127. Lipari N.O., and Fowler W.B. Phys. Rev. B 2 (1970) 3354
128. Lipari N.O., and Kunz A.B. Phys. Rev. B 3 (1971) 491
129. Kane E.O. Phys. Rev. B 5 (1972) 1493
130. Brener N. Phys. Rev. B 11 (1975) 929
131. Brener N. Phys. Rev. B 11 (1975) 1600
132. Baroni S., Grosso G., and Pastori Parravicini G. Phys. Rev. 629 (1984) 2891
133. Baroni S., Pastori Parravicini G., and Pezzica G. Phys. Rev. 532 (1985) 4077
134. In: Palik E.D. (Ed). Handbook of Optical Constants of Solids (1985), Academic Press, Orlando
135. Lines M.E. Phys. Rev. B 41 (1990) 3383
136. Aryasetiawan F., and Gunnarsson O. Phys. Rev. B 54 (1996) 17564
137. Louis E. Phys. Rev. B 20 (1979) 2537
138. Gadzuk J.W. Phys. Rev. B 14 (1976) 2267
139. Hodges C.H. J. Phys. C. Sol. State Phys. 8 (1975) 1849
140. Cooper I.L., and Linderberg J. Molec. Phys. 25 (1973) 265
141. Beeferman L.W., and Ehrenreich H. Phys. Rev. B 2 (1970) 364
142. Minnhagen P. J. Phys. C: Sol. State Phys. 7 (1974) 3013
143. Suehiro H., Ousaka Y., and Yasuhara H. J. Phys. C: Sol. State Phys. 17 (1984) 6685
144. Hanke W., and Sham L.J. Phys. Rev. Lett. 33 (1974) 582
145. Hanke W., and Sham L.J. Phys. Rev. B 12 (1975) 4501
146. Strinati G., Mattausch H.J., and Hanke W. Phys. Rev. B 25 (1982) 2867
147. Borrmann W., and Fulde P. Phys. Rev. B 35 (1987) 9569
148. Horsch S., Horsch P., and Fulde P. Phys. Rev. B 28 (1983) 5977
149. Horsch S., Horsch P., and Fulde P. Phys. Rev. B 29 (1984) 1870
150. Pickett W.E., and Wang C.S. Phys. Rev. B 30 (1984) 4719
151. Pickett W.E., and Wang C.S. Int. J. Quant. Chem. Quant. Chem. Symp. 20 (1986) 299
152. Sterne P.A., and Wang C.S. Phys. Rev. B 37 (1988) 10436
153. Kunz A.B. Phys. Rev. B 6 (1972) 606
154. Hermanson J. Phys. Rev. B 6 (1972) 2427
155. Stolz H. Chap. 6. Einführung in die Vielelektronentheorie der Kristalle (1975), Bertelsmann Universitätsverlag, Düsseldorf
156. Hanke W., and Sham L.J. Phys. Rev. B 21 (1980) 4656
157. Hanke W., Meskini N., and Weiler H. In: Devreese J.T., and Van Camp P. (Eds). Electronic Structure. Dynamics, and Quantun Structural Properties of Condensed Matter (1985), Plenum, New York 113
158. Mattausch H.J., Hanke W., and Strinati G. Phys. Rev. B 27 (1983) 3735
159. Meskini N., Mattausch H.J., and Hanke W. Sol. State Comm. 48 (1983) 807
160. Strinati G., Mattausch H.J., and Hanke W. Phys. Rev. Lett. 45 (1980) 290
161. Albrecht M., Paulus B., and Stoll H. Phys. Rev. B 56 (1997) 7339
162. Paulus B., Fulde P., and Stoll H. Phys. Rev. B 51 (1995) 10572
163. Paulus B., Fulde P., and Stoll H. Phys. Rev. B 54 (1996) 2556
164. Gräfenstein J., Stoll H., and Fulde P. Phys. Rev. B 55 (1997) 13588
165. Stollhoff G., and Fulde P. Z. Phys, B 29 (1978) 231
166. Sacchetti F. J. Phys. F. Met. Phys. 12 (1982) 281
167. Wang C.S., and Pickett W.E. Phys. Rev. Lett. 51 (1983) 597
168. Landolt-Börnstein. In: Hellwege K.-H., Madelung O., Schulz M., and Weiss H. (Eds). Numerical Data and Functional Relationships in Science and Technology 17a (1982), Springer-Verlag, New York
169. New Series, Group III
170. Baldini G.B., and Bosacchi B. Phys. Stat. Solid. 38 (1970) 325
171. Northrup J.E., Hybertsen M.S., and Louie S.G. Phys. Rev. B 39 (1989) 8198
172. Godby R.W., Schlüter M., and Sham L.J. Phys. Rev. B 37 (1988) 10159
173. Engel G.E., and Needs R.J. Phys. Rev. B 41 (1990) 7876
174. Fiorentini V., Methfessel M., and Scheffler M. Phys. Rev. B 47 (1993) 13353
175. Nazzal A., and Qteish A. Phys. Rev. B 53 (1996) 8262
176. Wei S.-H., and Zunger A. Phys. Rev. B 37 (1988) 8958
177. Bachelet G.B., and Christensen N.E. Phys. Rev. B 31 (1985) 879
178. Christensen N.E., and Gorczyca I. Phys. Rev. B 50 (1994) 4397
179. Garcîa A., and Cohen M.L. Phys. Rev. B 47 (1993) 6751
180. Aulbur W.G., Levine Z.H., Wilkins J.W., and Allan D.C. Phys. Rev. B 51 (1995) 10691
181. D. Cociorva W.G. Aulbur J.W. Wilkins unpublished.
182. Philipp H.R., and Ehrenreich H. Phys. Rev. 129 (1963) 1550
183. Tomoyose T. J. Phys. Soc. Jpn. 63 (1994) 1149
184. Wemple S.H., and DiDomenico Jr. M. Phys. Rev. B 3 (1971) 1338
185. Levine B.F. Phys. Rev. B 7 (1973) 2591
186. Shirley E.L., and Martin R.M. Phys. Rev. B 47 (1993) 15413
187. Müller W., Flesch J., and Meyer W. J. Chem. Phys. 80 (1984) 3297
188. Müller W., and Meyer W. J. Chem. Phys. 80 (1984) 3311
189. Louie S.G., Froven S., and Cohen M.L. Phys. Rev. B 26 (1982) 1738
190. Born M., and Heisenberg W. Z. Phys. 23 (1924) 388
191. Rieger M.M., and Vogl P. Phys. Rev. B 52 (1995) 16567
192. Rohlfing M., Krüger P., and Pollmann J. Phys. Rev. B 56 (1997) R7065
193. Rohlfing M., Krüger P., and Pollmann J. Phys. Rev. B 57 (1998) 6485
194. Aryasetiawan F. Physica B 237-238 (1997) 321
195. Horsch P., von der Linden W., and Lukas W.-D. Sol. State Comm. 62 (1987) 359
196. Vogel D., Krüger P., and Pollmann J. Phys. Rev. B 54 (1996) 5495
197. Stampfl A.P.J., Hofmann P., Schaff O., and Bradshaw A.M. Phys. Rev. B 55 (1997) 9679
198. Ley L., Pollak R.A., McFeely F.R., Kowalczyk S.P., and Shirley D.A. Phys. Rev. B 9 (1974) 600
199. Stoffel N.G. Phys. Rev. B 28 (1983) 3306
200. In: Goldmann A., and Koch E.E. (Eds). Zahlenwerte und Funktionen aus Naturwissenschaften und Technik 23a (1989), Springer-Verlag, Berlin
201. Landolt-Börnstein, New Series, Group III
202. Mönch W. In: Ertl G., Gomer R., and Mills D. (Eds). Semiconductor Surfaces and Interfaces 26 (1993), Springeer-Verlag, Berlin
203. Springer Series in Surface Sciences
204. von der Linden W., and Horsch P. Phys. Scripta 38 (1988) 617
205. de Groot H.J., Bobbert P.A., and van Haeringen W. Phys. Rev. B 52 (1995) 11000
206. Pollehn T.J., Schindlmayr A., and Godby R.W. J. Phys. Cond. Mat. 10 (1998) 1273
207. Schindlmayr A. Phys. Rev. B 56 (1997) 3528
208. Rice T.M. Ann. Phys. 31 (1965) 100
209. Shung K.W.-K., Sernelius B.E., and Mahan G.D. Phys. Rev. B 36 (1987) 4499
210. Schöne W.D., and Eguiluz A.G. Phys. Rev. Lett. 81 (1998) 1662
211. Holm B., and von Barth U. Phys. Rev. 557 (1998) 2108
212. Shirley E.L. Phys. Rev. B 54 (1996) 7758
213. Schindlmayr A., Pollehn T.J., and Godby R.W. Phys. Rev. B 58 (1998) 12684
214. Eguiluz A.G., and Schöne W.-D. Mol. Phys. 94 (1998) 87
215. de Groot H.J., Ummels R.T.M., Bobbert P.A., and van Haeringen W. Phys. Rev. B 54 (1996) 2374
216. von Barth U., and Holm B. Phys. Rev. B 54 (1996) 8411
217. Mahan G.D., and Sernelius B.E. Phys. Rev. Lett. 62 (1989) 2718
218. Shung K.W.-K., and Mahan G.D. Phys. Rev. Lett. 57 (1986) 1076
219. For a discussion of the experimental value of 12.5 eV, see Section III. 18a.
220. Levin Y., Wu C.D., and Bar-Yam Y. Comp. Mat. Sci. 3 (1995) 505
221. B. Farid R.W. Godby R.J. Needs in 20th International Conference on the Physics of Semiconductors, (E. M. Anastassakis and J. D. Joannopoulos, eds.) vol. 3, World Scientific, Singapore 1990), 1759.
222. Galitskii V., and Migdal A. Zh. Eksp. Teor. Fiz. 34 (1958) 139
223. ISov. Phys. JETP 7 (1958) 96
224. Rieger M.M., and Godby R.W. Phys. Rev. B 58 (1998) 1343
225. Verdozzi C., Godby R.W., and Holloway S. Phys. Rev. Lett. 74 (1995) 2327
226. DuBois D.F. Ann. Phys. 7 (1959) 174
227. DuBois D.F. Ann. Phys. 8 (1959) 24
228. Mahan G.D. Int. J. Mod. Phys. B 6 (1992) 3381
229. Ward J.C. Phys. Rev. 78 (1950) 182
230. Farid B. Phil. Mag. B 76 (1997) 145
231. For a discussion of vertex corrections see also
232. Hindgren M., and Almbladh C.-O. Phys. Rev. B 56 (1997) 12832
233. Northrup J.E., Hybertsen M.S., and Louie S.G. Phys. Rev. Lett. 59 (1987) 819
234. Surh M.P., Northrup J.E., and Louie S.G. Phys. Rev. B 38 (1988) 5976
235. Schindlmayr A., and Godby R.W. Phys. Rev. Lett. 80 (1998) 1702
236. Daling R., Unger P., Fulde P., and van Haeringen W. Phys. Rev. B 43 (1991) 1851
237. Bobbert P.A., and van Haeringen W. Phys. Rev. B 49 (1994) 10326
238. Vashishta P., and Singwi K.S. Phys. Rev. B 6 (1972) 875
239. Shung K.W.-K., and Mahan G.D. Phys. Rev. B 38 (1988) 3856
240. Ting C.S., Lee T.K., and Quinn J.J. Phys. Rev. Lett. 34 (1975) 870
241. Bowen C., Sugiyama G., and Alder B.J. Phys. Rev. B 50 (1994) 14838
242. Kohn W. Phys. Rev. 110 (1958) 857
243. Aspnes D.E., and Studna A.A. Phys. Rev. B 27 (1983) 985
244. Pickett W.E. Comp. Phys. Rep. 9 (1989) 115
245. Rojas H.N., Godby R.W., and Needs R.J. Phys. Rev. Lett. 74 (1995) 1827
246. Reining L., Onida G., and Godby R.W. Phys. Rev. B 56 (1997) R4301
247. Blase X., Rubio A., Louie S.G., and Cohen M.L. Phys. Rev. B 52 (1995) R2225
248. Quong A.A., and Eguiluz A.G. Phys. Rev. Lett. 70 (1993) 3955
249. Rohlfing M., and Louie S.G. Phys. Rev. Lett. 80 (1998) 3320
250. In the case of bulk Si, Gaussian-orbital-based calculations take as much time as plane-wave-based calculations (Ref. 284). For the Si(001) (2 x 1) reconstructed surface, a speed-up of a factor of five compared to plane waves is achieved (Ref. 284).
251. Rohlfing M., Krüger P., and Pollmann J. Phys. Rev. B 52 (1995) 1905
252. Hamada N., Hwang M., and Freeman A.J. Phys. Rev. B 41 (1990) 3620
253. Aryasetiawan F., and Gunnarsson O. Phys. Rev. B 49 (1994) 16214
254. Kudo Y. J. Phys. Soc. Jpn. 65 (1996) 16
255. Kubo Y. J. Phys. Soe. Jpn. 66 (1997) 2236
256. Andersen O.K. Phys. Rev. B 12 (1975) 3060
257. Skriver H.L. The LMTO method: Muffin-Tin Orbitals and Electronic Structure, Springer Series in Solid-State Sciences 41 (1984), Springer, Berlin
258. M. Rohlfing diploma thesis, University of Münster, Gernany 1993
259. Louie S.G. Phys. Rev. B 22 (1980) 1933
260. Cardona M., Weinstein M., and Wolff G.A. Phys. Rev. 140 (1965) A633
261. Chang K.J., Froyen S., and Cohen M.L. Phys. Rev. B 28 (1983) 4736
262. M. Rohlfing P. Krüger J. Pollmann private communication.
263. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
264. Wenzien B., Cappellini G., and Bechstedt F. Phys. Rev. B 51 (1995) 14701
265. Bender C.M., and Orszag S.A. Advanced Mathematical Methods for Scientists and Engineers (1978), McGraw-Hill, New York 369
266. Wei S., Allan D.C., and Wilkins J.W. Phys. Rev. B 46 (1992) 12411
267. Note that fitting schemes for convergence plots are not unique, as discussed, for example, in (see Fig. 3 and discussion thereof).
268. Kerker G.P. J. Phys. C 13 (1980) L189
269. Bachelet G.P., Hamann D.R., and Schlüter M. Phys. Rev. B 26 (1982) 4199
270. Troullier N., and Martins J.L. Phys. Rev. B 43 (1993) 8861
271. Phys. Rev. B (1991)
272. Allen D.C. Phys. Rev. B 48 (1993) 5031 These pseudopotentials are based on the Teter' 93 pseudopotentials
273. cut =25 Hartrees for pseudopotentials with hardness conservation.
274. Stroustrup B. The C++ Programming Language. 2nd ed. (1991), Addison-Wesley, New York 14ff
275. Ellis M.A., and Stroustrup B. The Annotated C++ Reference Manual (1990), Addison-Wesley, New York
276. Cohen M.L., and Bergstresser T.K. Phys. Rev. 141 (1966) 789
277. Aulbur W.G., and Wilkins J.W. Bull. Am. Phys. Soc. 40 1 (1995) 251
278. Shirley E.L., and Louie S.G. Phys. Rev. Lett. 71 (1993) 133
279. Ley L., Kowalcyzk S.P., Pollak R.A., and Shirley D.A. Phys. Rev. Lett. 29 (1972) 1088
280. Chelikowsky J.R., and Cohen M.L. Phys. Rev. B 29 (1974) 5095
281. Grobman W.D., and Eastman D.E. Phys. Rev. Lett. 29 (1972) 1508
282. Welkowsky M., and Braunstein R. Phys. Rev. B 5 (1972) 497
283. Ortega J.E., and Himpsel F.J. Phys. Rev. B 47 (1993) 2130
284. W.E. Spicer R.C. Edenin Proceedings of the Ninth International Conference on the Physics of Semiconductors, Moskau, 1968, by S. M. Ryvkin, Nauka Leningrad 1968), vol. 1, 61.
285. Aspnes D.E., and Studna A.A. Sol. State Comm. 11 (1972) 1375
286. Szmulowicz F. Phys. Rev. B 23 (1981) 1652
287. Ref. 341, as presented by
288. Hulthèn R., and Nilsson N.G. Sol. State Comm. 18 (1976) 1341
289. Wachs A.L., Miller T., Hsieh T.C., Shapiro A.P., and Chiang T.-C. Phys. Rev. B 32 (1985) 2326
290. as presented in Ref. 44.
291. Himpsel F.J., Heimann P., and Eastman D.E. Phys. Rev. B 24 (1981) 2003
292. Straub D., Ley L., and Himpsel F.J. Phys. Rev. Lett. 54 (1985) 142
293. Godby R.W., Schlüter M., and Sham L.J. Phys. Rev. B 36 (1987) 6497
294. Rich D.H., Miller T., Franklin G.E., and Chiang T.C. Phys. Rev. B 39 (1989) 1438
295. Chelikowsky J.R., Wagener T.J., Weaver J.H., and Jin A. Phys. Rev. B 40 (1989) 9644
296. Shirley E.L., Zhu X., and Louie S.G. Phys. Rev. Lett. 69 (1992) 2955
297. Ceperley D.M., and Alder B.I. Phys. Rev. Lett. 45 (1980) 566
298. von Barth U., and Hedin L. J. Phys. C 5 (1972) 1629
299. Straub D., Ley L., and Himpsel F.J. Phys. Rev. B 33 (1986) 2607
300. Aspnes D.E. Phys. Rev. B 12 (1975) 2297
301. Godby R.W., Schlüter M., and Sham L.J. Phys. Rev. B 35 (1987) 4170
302. Lambrecht W.R.L., Segall B., Yoganathan M., Suttrop W., Devaty R.P., Choyke W.J., Edmond J.A., Powell J.A., and Alouani M. Phys. Rev. B 50 (1994) 10722
303. Humphreys R.G., Bimberg D., and Choyke W.J. Sol. State Comm. 39 (1981) 163
304. Nakamura S., and Fasol G. The Blue Laser Diode: GaN Based Light Emitters and Lasers (1997), Springer-Verlag, Berlin and New York
305. Wright A.F., and Nelson J.S. Phys. Rev. B 50 (1994) 2159
306. Palummo M., Reining L., Godby R.W., Bertoni C.M., and Börnsen N. Europhys. Lett. 26 (1994) 607
307. Lei T., Fanciulli M., Molnar R.J., Moustakas T.D., Graham R.J., and Scanlon J. Appl. Phys. Lett. 59 (1991) 944
308. Eddy C.R., Moustakas T.M., and Scanlon J. J. Appl. Phys. 73 (1993) 448
309. Lei T., Moustakas T.D., Graham R.J., He Y., and Berkowitz S.J. J. Appl. Phys. 1 (1992) 4933
310. Paisley M.J., Sitar Z., Posthill J.B., and Davis R.F. J. Vac. Sci. Technol. A 7 (1989) 701
311. Sitar Z., Paisley M.J., Ruan J., Choyke J.W., and Davis R.F. J. Mat. Sci. Lett. 11 (1992) 261
312. Stumpf R., Gonze X., and Scheffler M. Research Report of the Fritz-Haber Institute, Berlin, Germany (1990)
313. April
314. Hamann D.R., Schlüter M., and Chiang C. Phys. Rev. Lett. 43 (1979) 1494
315. Troullier N., and Martins J.L. Sol. State Comm. 74 (1990) 613
316. Oschlies A., Godby R.W., and Needs R.J. Phys. Rev. B 45 (1992) 13741
317. Oschlies A., Godby R.W., and Needs R.J. Phys. Rev. B 51 (1995) 1527
318. Schmid P.E. Phys. Rev. B 23 (1981) 5531
319. Tang D.D. IEEE Trans. Electron. Dev. 27 (1980) 563
320. Wagner J. Phys. Rev. B 32 (1985) 1323
321. Massidda S., Continenza A., Posternak M., and Baldereschi A. Physica B 237-238 (1997) 324
322. Gygi F., and Baldereschi A. Phys. Rev. Lett. 62 (1989) 2160
323. Anisimov V.I., Zaanen J., and Andersen O.K. Phys. Rev. B 44 (1991) 943
324. Svane A., and Gunnarsson O. Phys. Rev. Lett. 65 (1990) 1148
325. Szotek Z., Temmerman W.M., and Winter H. Phys. Rev. B 47 (1993) 4029
326. Drabkin I.A., Emel'yanova L.T., Iskenderov R.N., and Ksendzov Y.M. Fis. Tverd. Tela (Leningrad) 10 (1968) 3082
327. Sov. Phys. Sol. State 10 (1969) 2428
328. van Elp J., Wieland J.L., Eskes H., Kuiper P., Sawatzky G.A., de Groot F.M.F., and Turner T.S. Phys. Rev. B 44 (1991) 6090
329. Fujimori A., and Minami F. Phys. Rev. B 30 (1984) 957
330. Hüfner S., Osterwalder J., Riesterer T., and Hulliger F. Sol. State Comm. 52 (1984) 793
331. Tokura Y., Koshihara S., Arima T., Takagi H., Ishibashi S., Ido T., and Uchida S. Phys. Rev. B 41 (1990) 11657
332. Cheetham A.K., and Hope D.A.O. Phys. Rev. B 21 (1983) 6964
333. and references therein.
334. Fender B.E.F., Jacobson A.J., and Wegwood F.A. J. Chem. Phys. 48 (1968) 990
335. Alperin H.A. J. Phys. Soc. Jpn. Suppl. B 17 (1962) 12
336. Vaknin D., Caignol E., Davies P.K., Fischer J.E., Johnston D.C., and Goshorn D.P. Phys. Rev. B 39 (1989) 9122
337. Louie S.G., and Shirley E.L. J. Phys. Chem. Solids 54 (1993) 1767
338. Rabenau T., Simon A., Kremer R.K., and Sohmen E. Z. Phys. B 90 (1993) 69
339. Lof R.W., van Veenendaal M.A., Koopmans B., Jonkman H.T., and Sawatzky G.A. Phys. Rev. Lett. 68 (1992) 3924
340. Takahashi T., Suzuki S., Morikawa T., Katayama-Yoshida H., Hasegawa S., Inokuchi H., Seki K., Kikuchi K., Suzuki S., Ikemoto K., and Achiba Y. Phys. Rev. Lett. 68 (1992) 1232
341. Weaver J.H., Benning P.J., Stepniak F., and Poirier D.M. J. Phys. Chem. Solids 53 (1992) 1707
342. Gunnarsson O. J. Phys. Cond. Mat. 9 (1997) 5635
343. Blase X., Rubio A., Louie S.G., and Cohen M.L. Europhys. Lett. 28 (1994) 335
344. Blase X., Rubio A., Louie S.G., and Cohen M.L. Phys. Rev. B 51 (1995) 6868
345. Bastard G. Wave Mechanics Applied to Semiconductor Heterostructures (1988), Halsted Press, New York
346. Davies J.H. The Physics of Low-Dimensional Semiconductors (1998), Cambridge University Press, Cambridge
347. Pearsall T.P. In: Williardson R.K., and Beer A.C. (Eds). "Strained-Layer Superlattices: Physics," Semiconductors and Semimetals 32 (1990), Academic Press, New York
348. Hybertsen M.S., and Schlüter M. Phys. Rev. B 36 (1987) 9683
349. Hybertsen M.S., Schlüter M., People R., Jackson S.A., Lang D.V., Pearsall T.P., Bean J.C., Vandenberg J.M., and Bevk J. Phys. Rev. B 37 (1988) 10195
350. Rubio A., Corkill J.L., and Cohen M.L. Phys. Rev. B 49 (1994) 1952
351. Zhang S.B., Hybertsen M.S., Cohen M.L., Louie S.G., and Tománek D. Phys. Rev. Lett. 63 (1989) 1495
352. Zhang S.B., Cohen M.L., Louie S.G., Tománek D., and Hybertsen M.S. Phys. Rev. B 41 (1990) 10058
353. Zhang S.B., Cohen M.L., and Louie S.G. Phys. Rev. B 43 (1991) 9951
354. Zhu X., Zhang S.B., Louie S.G., and Cohen M.L. Phys. Rev. Lett. 63 (1989) 2112
355. Hybertsen M.S. Mat. Sci. Eng. B 14 (1992) 254
356. For a review, see, for instance
357. In: Capasso F., and Margaritondo G. (Eds). Heterojunction Band Discontinuities: Physics and Applications (1987), North Holland, New York
358. See, for instance
359. Baroni S., Resta R., Baldereschi A., and Peressi M. In: Fasol G., Fasolino A., and Lugli P. (Eds). Spectroscopy of Semiconductor Microstructures 206 (1989), Plenum Press, New York 251
360. sV(x, y, z)dxdy (S is the in-plane area of the surface unit cell), an additional "running" average over the extension of a unit cell in the growth direction (z) is performed. With a as the lattice constant in the z direction, one defines {A figure is presented}, which reduces to a constant in the bulk and shows a smooth transition at the interface. For a discussion of these kinds of averages, see, for instance.
361. Zhang S.B., Tománek D., Louie S.G., Cohen M.L., and Hybertsen M.S. Sol. State Comm. 66 (1988) 585
362. Dawson P., Moore K.J., and Foxon C.T. In: Döhler G.H., and Schulman J.N. (Eds). Quantum Well and Superlattice Physics 792 (1987), SPIE, Washington 208
363. Proceedings of the SPIE
364. Albanesi E.A., Lambrecht W.R.L., and Segall B. J. Vac. Sci. Technol. B 12 (1994) 2470
365. Ke S.-H., Zhang K.-M., and Xie X.-D. J. Appl. Phys. 80 (1996) 2918
366. Martin G., Botchkarev A., Rockett A., and Morkoç H. Appl. Phys. Lett. 68 (1996) 2541
367. Waldrop J.R., and Grant R.W. Appl. Phys. Lett. 68 (1996) 2879
368. Li J.-G. Mat. Chem. Phys. 47 (1997) 126
369. and references therein.
370. Charlesworth J.P.A., Godby R.W., Needs R.J., and Sham L.J. Mat. Sci. Eng. B14 (1992) 262
371. Charlesworth J.P.A., Godby R.W., and Needs R.J. Phys. Rev. Lett. 70 (1993) 1685
372. Needs R.J., Charlesworth J.P.A., and Godby R.W. Europhys. Lett. 25 (1994) 31
373. Hybertsen M.S., and Louie S.G. Phys. Rev. B 38 (1988) 4033
374. Blase X., Zhu X., and Louie S.G. Phys. Rev. B 49 (1994) 4973
375. Zhu X., Zhang S.B., Louie S.G., and Cohen M.L. Phys. Rev. Lett. 63 (1989) 2112
376. van Laar J., Huijser A., and van Rooy T.L. J. Vac. Sci. Technol. 14 (1977) 894
377. Hybertsen M.S., and Louie S.G. Phys. Rev. Lett. 58 (1987) 1551
378. Bringans R.D., Uhrberg R.I.G., Bachrach R.Z., and Northrup J.E. Phys. Rev. Lett. 55 (1985) 533
379. Bringans R.D., Uhrberg R.I.G., Bachrach R.Z., and Northrup J.E. J. Vac. Sci. Technol. A 4 (1986) 1380
380. Bringans R.D., Uhrberg R.I.G., and Bachrach R.Z. Phys. Rev.B 34 (1986) 2373
381. Hricovini K., Günther G., Thiry P., Taleb-Ibrahimi A., Indlekofer G., Bonnet J.E., Dumas P., Petroff Y., Blase X., Zhu X., Louie S.G., chabal Y.J., and Thiry P.A. Phys. Rev. Lett. 70 (1993) 1992
382. Rohlfing M., Krüger P., and Pollmann J. Phys. Rev. B 54 (1996) 13759
383. Kipp L., Manzke R., and Skibowski M. Surf. Sci. 269/270 (1992) 854
384. Kipp L., Manzke R., and Skibowski M. Sol. State Comm. 93 (1995) 603
385. Skibowski M., and Kipp L. J. Electron Spectrosc. Relat. Phenom. 68 (1994) 77
386. Landemark E., Uhrberg R.I.G., Krüger P., and Pollmann J. Surf. Sci. Lett. 236 (1990) L359
387. Landemark E., Karlsson C.J., Johansson L.S.O., and Uhrberg R.I.G. Phys. Rev. B 49 (1994) 16523
388. Vanderbilt D., and Louie S.G. Phys. Rev. B 29 (1984) 7099
389. Iarlori S., Galli G., Gygi F., Parinello M., and Tosatti E. Phys. Rev. Lett. 69 (1992) 2947
390. Kreβ C., Fiedler M., and Bechstedt F. Europhys. Lett. 28 (1994) 433
391. Kreβ C., Fiedler M., Schmidt W.G., and Bechstedt F. Surf. Sci. 331-333 (1995) 1152
392. Pepper S.V. Surf. Sci. 123 (1982) 47
393. Zhu X., and Louie S.G. Phys. Rev. B 43 (1991) 12146
394. Becker R.S., Swartzentruber B.S., Vickers J.S., Hybertsen M.S., and Louie S.G. Phys. Rev. Lett. 60 (1988) 116
395. Northrup J.E., Hybertsen M.S., and Louie S.G. Phys. Rev. Lett. 66 (1991) 500
396. Rohlfing M., Krüger P., and Pollmann J. Phys. Rev. B 52 (1995) 13753
397. Northrup J.E. Phys. Rev. B 41 (1993) 10032
398. Sabisch M., Krüger P., Mazur A., Rohlfing M., and Pollmann J. Phys. Rev. B 53 (1996) 13121
399. Surh M.P., Cacham H., and Louie S.G. Phys. Rev. B 51 (1995) 7464
400. Chacham H., Zhu X., and Louie S.G. Europhys. Lett. 14 (1991) 65
401. Chacham H., Zhu X., and Louie S.G. Phys. Rev. B 46 (1992) 6688
402. Chacham H., and Louie S.G. Phys. Rev. Lett. 66 (1991) 64
403. Surh M.P., Louie S.G., and Cohen M.L. Phys. Rev. B 45 (1992) 8239
404. Siringo F., Pucci R., and March N.H. High Press. Res. 2 (1989) 109
405. For a review, see
406. Pasternak M.P., Taylor R.D., Chen A., Meade C., Falicov L.M., Giesekus A., Jeanloz R., and Yu P. Phys. Rev. Lett. 65 (1990) 790
407. Zhu X., Fahy S., and Louie S.G. Phys. Rev. B 39 (1989) 7840
408. Godby R.W., and Needs R.J. Phys. Rev. Lett. 62 (1989) 1169
409. Welber B., Kim C.K., Cardona M., and Rodriguez S. Sol. State Comm. 17 (1975) 1021
410. Brey L., and Tejedor C. Sol. State Comm. 55 (1985) 1093
411. Goettel K.A., Eggert J.H., Silvera I.F., and Moss W.C. Phys. Rev. Lett. 62 (1989) 665
412. Reichlin R., Blister K.E., McMahan A.K., Ross M., Martin S., Vohra Y.K., and Ruoff A.L. Phys. Rev. Lett. 62 (1989) 669
413. Ruoff A.L., Luo H., and Vohra V.K. J. Appl. Phys. 69 (1991) 6413
414. Chen N.H., Sterer E., and Silvera I.F. Phys. Rev. Lett. 76 (1996) 1663
415. Hemley R.J., Mao H.-K., Goncharov A.F., Hanfland M., and Struzhkin V. Phys. Rev. Lett. 76 (1996) 1667
416. Hemley R.J., and Ashcroft N.W. Physics Today 51 (1998) 26
417. Ross M. Phys. Rev. B 54 (1996) R9589
418. Albrecht S., Reining L., Del Sole R., and Onida G. Phys. Rev. Lett. 80 (1998) 4510
419. Benedict L.X., Shirley E.L., and Bohm R.B. Phys. Rev. B 57 (1998) R9385
420. Benedict L.X., Shirley E.L., and Bohm R.B. Phys. Rev. Lett. 80 (1998) 4514
421. Rohlfing M., and Louie S.G. Phys. Rev. Lett. 81 (1998) 2312
422. In: Palik E.D. (Ed). Handbook of Optical Constants of Solids (1991), Academic Press, Boston
423. Shirley E.L. Phys. Rev. Lett. 80 (1998) 794
424. Onida G., Reining L., Godby R.W., Del Sole R., and Andreoni W. Phys. Rev. Lett. 75 (1995) 818
425. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
426. Martin W.C., and Wiese W.L. In: Drake G.W.F. (Ed). Atomic, Molecular, and Optical Physics Handbook (1996), AIP, Woodbury, NY 135-153
427. Radzig A.A., and Smirnov B.M. Reference Data on Atoms, Molecules, and Ions, Springer Series in Chemical Physics 31 (1985), Springer-Verlag, Berlin
428. Vukajlovic F.R., Shirley E.L., and Martin R.M. Phys. Rev. B 43 (1991) 3994
429. Bylander D.M., and Kleinman L. Phys. Rev. B 41 (1990) 7868
430. Ethridge E.C., Fry J.L., and Zaider M. Phys. Rev. B 53 (1996) 3662
431. Van de Walle C.G., and Northrup J.E. Phys. Rev. Lett. 70 (1993) 1116
432. Brandt M.S., Fuchs H.D., Stutzmann M., Weber J., and Cardona M. Sol. State Comm. 81 (1992) 307
433. Fincher Jr. C.R., Ozaki M., Tanaka M., Peebles D., Lauchlan L., Heeger A.J., and MacDiarmid A.G. Phys. Rev. B 20 (1979) 1589
434. Fink J., and Leising G. Phys. Rev. B 34 (1986) 5320
435. Fritzsche H., Nücker N., Scheerer B., and Fink J. Synth. Met. 28 (1989) D237
436. Moses D., Feldblum A., Ehrenfreund E., Heeger A.J., Chung T.-C., and MacDiarmid A.G. Phys. Rev. B 26 (1982) 3361
437. Ritsko J.J., Mele E.J., Heeger A.J., MacDiarmid A.G., and Ozaki M. Phys. Rev. Lett. 44 (1980) 1351
438. Zscheile H., Gründler R., Dahms U., Fröhner J., and Lehmann G. Phys. Stat. Solidi. B 121K (1984) 161
439. Calcott P.D.J. Mat. Sci. Eng. B 51 (1998) 132 For recent reviews on porous silicon, see, for instance
440. Cullis A.G. J. Appl. Phys. 82 (1997) 909
441. Fauchet P.M. J. Lumin. 70 (1996) 294
442. Hamilton B. Semicond. Sci. Technol. 10 (1995) 1187
443. John G.C., and Singh V.A. Phys. Rep. 263 (1995) 93
444. Ludwig M.H. Crit. Rev. Sol. State Mat. Sci. 21 (1996) 265
445. White I.D., Godby R.W., Rieger M.M., and Needs R.J. Phys. Rev. Lett. 80 (1998) 4265
446. Speier W., Zeller R., and Fuggle J.C. Phys. Rev. B 31 (1985) 3597
447. Materlik G., Müller J.E., and Wilkins J.W. Phys. Rev. Lett. 50 (1983) 267
448. dementi E., and Roetti C. Atomic Data and Nuclear Data Tables 14 (1974) 177
449. Ashcroft N.W., and Mermin N.D. Solid State Physics (1976), Holt, Rinehart, and Winston, New York 285ff
450. Jensen E., and Plummer E.W. Phys. Rev. Lett. 55 (1985) 1912
451. Lyo I.-W., and Plummer E.W. Phys. Rev. Lett. 60 (1988) 1558
452. Lang N.D., and Kohn W. Phys. Rev. B 1 (1970) 4555
453. Levinson H.J., Greuter F., and Plummer E.W. Phys. Rev. B 27 (1983) 727
454. Crisp R.S., and Williams S.E. Philos. Mag. 5 (1960) 1205
455. Plummer E.W. Phys. Scr. T17 (1987) 186
456. Aryasetiawan F., and Karlsson K. Phys. Rev. B 54 (1996) 5353
457. De Heer W.A., Knight W.D., Chou M.Y., and Cohen M.L. Sol. State Phys. 40 (1987) 93
458. Fayet P., Wolf J.P., and Wöste L. Phys. Rev. B 33 (1986) 6792
459. Herrmann A., Schumacher E., and Wöste L. J. Chem. Phys. 68 (1978) 2327
460. Kappes M.M., Schar M., Radi P., and Schumacher E. J. Chem. Phys. 84 (1986) 1863
461. McHugh K.M., Eaton J.G., Lee G.H., Sarkas H.W., Kidder L.H., Snodgrass J.T., Manaa M.R., and Bowen K.H. J. Chem. Phys. 91 (1989) 3792
462. Saito S., Zhang S.B., Louie S.G., and Cohen M.L. Phys. Rev. B 40 (1989) 3643
463. Saito S., Zhang S.B., Louie S.G., and Cohen M.L. J. Phys. Cond. Mat. 2 (1990) 9041
464. Lang N.D., and Kohn W. Phys. Rev. B 7 (1973) 3541
465. Jennings P.J., and Jones R.O. Phys. Rev. B 34 (1986) 6695
466. Rundgren J., and Malmström G. Phys. Rev. Lett. 38 (1977) 836
467. Binnig G., Garcia N., Rohrer H., Soler J.M., and Flores F. Phys. Rev. B 30 (1984) 4816
468. Binnig G., Frank K.H., Fuchs H., Garcia N., Reihe B., Rohrer H., Salvan F., and Williams A.R. Phys. Rev. Lett. 55 (1985) 991
469. Höfer U., Shumay I.L., ReuB C., Thomann U., Wallauer W., and Fauster T. Science 277 (1997) 1480
470. Passek F., and Donath M. Phys. Rev. Lett. 69 (1992) 1101
471. Deisz J.J., Eguiluz A.G., and Hanke W. Phys. Rev. Lett. 71 (1993) 2793
472. Deisz J., and Eguiluz A.G. J. Phys. Cond. Mat. 5 (1993) A95
473. Eguiluz A.G., Heinrichsmeier M., Fleszar A., and Hanke W. Phys. Rev. Lett. 68 (1992) 1359
474. Levine Z.H., and Allan D.C. Phys. Rev. Lett. 66 (1991) 41
475. Levine Z.H., and Allan D.C. Phys. Rev. B 43 (1991) 4187
476. Gonze X., Ghosez P., and Godby R.W. Phys. Rev. Lett. 74 (1995) 4035
477. Aversa C., and Sipe J.E. Phys. Rev. B 52 (1995) 14636
478. Cohen M.L., and Chelikowski J.R. Electronic Structure and Optical Properties of Semiconductors 75 (1989), Springer, New York
479. Springer Series in Solid-State Sciences
480. Chen J., Levine Z.H., and Wilkins J.W. Phys. Rev. B 50 (1994) 11514
481. Levine Z.H., and Allan D.C. Phys. Rev. B 44 (1991) 12781
482. Chen J., Levine Z.H., and Wilkins J.W. Appl. Phys. Lett. 66 (1995) 1129
483. Zhong H., Levine Z.H., Allan D.C., and Wilkins J.W. Phys. Rev. B 48 (1993) 1384
484. Wang C.S., and Klein B.M. Phys. Rev. B 24 (1981) 3393
485. Huang M.-Z., and Ching W.Y. Phys. Rev. B 47 (1993) 9449
486. Alouani M., and Wills J. Phys. Rev. B 54 (1996) 2480
487. Bei der Kellen S., and Freeman A.J. Phys. Rev. B 54 (1996) 11187
488. Wei S.-H., and Zunger A. Phys. Rev. B 39 (1989) 3279
489. Krakauer H., Wei S.-H., Klein B.M., and Wang C.S. Bull. Am. Phys. Soc. 29 (1984) 391
490. Min B.I., Massidda S., and Freeman A.J. Phys. Rev. B 38 (1988) 1970
491. In: Madelung O. (Ed). Crystal and Solid State Physics, Landholt-Börnstein, Numerical Data and Functional Relationships in Science and Technology 17a (1984), Springer, Berlin
492. Dal Corso A., Mauri F., and Rubio A. Phys. Rev. B 53 (1996) 15638
493. Fiorentini V. Phys. Rev. B 46 (1992) 2086
494. Dal Corso A., Baroni S., and Resta R. Phys. Rev. B 49 (1994) 5323
495. Dal Corso A., Pasquarello A., Baldereschi A., and Car R. Phys. Rev. B 53 (1996) 1180
496. Hughes J.P.L., and Sipe J.E. Phys. Rev. B 53 (1996) 10751
497. Li H.H. J. Chem. Phys. Ref. Data 9 (1980) 561
498. Monemar B. Phys. Scripta 3 (1971) 193
499. Barker A.S., and Ilegems M. Phys. Rev. B 7 (1973) 743
500. Adolph B., Gavrilenko V.I., Tenelsen K., Bechstedt F., and Del Sole R. Phys. Rev. B 53 (1996) 9797
501. Gavrilenko V.I., and Bechstedt F. Phys. Rev. B 55 (1997) 4343
502. Del Sole R., and Girlanda R. Phys. Rev. B 54 (1996) 14376
503. Bechstedt F., Tenelsen K., Adolph B., and Del Sole R. Phys. Rev. Lett. 78 (1997) 1528
504. Papadopoulos A.D., and Anastassakis E. Phys. Rev. B 43 (1991) 5090
505. Sipe J.E., and Ghahramani E. Phys. Rev. B 48 (1993) 11705
506. Levine Z.H. Phys. Rev. B 42 (1990) 3567
507. Levine Z.H. Int. J. Quant. Chem. S28 (1994) 411
508. Pulci O., Onida G., Shkrebtii A.I., Del Sole R., and Adolph B. Phys. Rev. B 55 (1997) 6685
509. Zangwill A., and Soven P. Phys. Rev. Lett. 45 (1980) 204
510. Levine B.F., and Bethea C.G. Appl. Phys. Lett 20 (1972) 272
511. Roberts D.A. IEEE J. Quantum Electron. 28 (1992) 2057
512. revised by
513. Miragliotta J., Wickenden D.K., Kistenmacher T.J., and Bryden W.A. J. Opt. Soc. Am. B 10 (1993) 1447
514. Chen J., Jönsson L., Wilkins J.W., and Levine Z.H. Phys. Rev. 556 (1997) 1787
515. Adachi S. GaAs and related Materials: Bulk Semiconducting and Superlattice Properties (1994), World Scientific, Teaneck, NJ
516. Levine Z.H. Phys. Rev. B 49 (1994) 4532
517. Rashkeev S.N., Lambrecht W.R.L., and Segall B. Phys. Rev. B 57 (1998) 3905
518. Hughes J.P.L., Wang Y., and Sipe J.E. Phys. Rev. B 55 (1997) 13630
519. Adolph B., and Bechstedt F. Phys. Rev. B 57 (1998) 6519
520. Gonze X., and Vigneron J.-P. Phys. Rev. B 39 (1989) 13120
521. Martens F.F. Ann. Phys. (Leipzig) 6 (1901) 603
522. Gray D.E. American Institute of Physics Handbook. 2nd ed. (1963), McGraw-Hill, New York
523. Day G.W. Appl. Phys. Lett. 18 (1971) 347
524. Levine B.F., and Bethea C.G. Appl. Phys. Lett. 20 (1972) 272
525. Jönsson L., Levine Z.H., and Wilkins J.W. Phys. Rev. Lett. 76 (1996) 1372
526. Henrion W., and Eckart F. Z. Naturforsch. 19A (1964) 1024
527. Adams J.E., and Haas W. In: Cooper W.C. (Ed). The Physics of Selenium and Tellurium (1969), Pergamon, New York 293
528. Gray D.E. C. R. Acad. Sci. 126 (1963) 728
529. Carvallo A. American Institute of Physics Handbook. 2nd ed. (1898), McGraw-Hill, New York
530. Zhong H., Levine Z.H., Allan D.C., and Wilkins J.W. Phys. Rev. Lett. 69 (1993) 379
531. Phys. Rev. Lett. 70 (1992) 1032E
532. Del Sole R., and Fiorino E. Sol. State Comm. 38 (1981) 169
533. Mochan W.L., and Barrera R.G. Phys. Rev. B 32 (1985) 4984
534. Phys. Rev. B (1985) 4989
535. Chui S.T., Ma H., Kasowski R.V., and Hsu W.Y. Phys. Rev. B 47 (1993) 6293
536. Resta R. Phys. Rev. Lett. 77 (1996) 2265
537. Aulbur W.G., Jönsson L., and Wilkins J.W. Phys. Rev. B 54 (1996) 8540
538. Gonze X., Ghosez P., and Godby R.W. Phys. Rev. Lett. 78 (1997) 294
539. Martin R.M., and Ortiz G. Phys. Rev. B 56 (1997) 1124
540. Ghosez P., Gonze X., and Godby R.W. Phys. Rev. B 56 (1997) 12811
541. Vanderbilt D. Phys. Rev. Lett. 79 (1997) 3966
542. Ortiz G., Souza I., and Martin R.M. Phys. Rev. Lett. 80 (1998) 353
543. Godby R.W., and Sham L.J. Phys. Rev. B 49 (1994) 1849
544. Nagy A. Phys. Rep. 298 (1998) 1
545. Gunnarsson O., and Lundqvist B.I. Phys. Rev. B 13 (1976) 4274
546. Krieger J.B., Li Y., and Iafrate G.J. Phys. Rev. A 45 (1992) 101
547. Phys. Rev. A 46 (1992) 5453
548. Li Y., Krieger J.B., and Iafrate G.J. Phys. Rev. A 47 (1993) 165
549. Sharp R.T., and Horton G.K. Phys. Rev. 90 (1953) 317
550. Talman J.D., and Shadwick W.F. Phys. Rev. A 14 (1976) 36
551. Bylander D.M., and Kleinman L. Phys. Rev. B 52 (1995) 14566
552. Bylander D.M., and Kleinman L. Phys. Rev. B 54 (1996) 7891
553. Bylander D.M., and Kleinman L. Phys. Rev. B 55 (1997) 9432
554. Kotani T., and Akai H. Phys. Rev. B 54 (1996) 16502
555. Görling A. Phys. Rev. A 53 (1996) 7024
556. Städele M., Majewski J.A., Vogl P., and Görling A. Phys. Rev. Lett. 79 (1997) 2089
557. Seidl A., Görling A., Vogl P., Majewski J.A., and Levy M. Phys. Rev. B 53 (1996) 3764
558. Fritsche L., and Gu Y.M. Phys. Rev. B 48 (1993) 4250
559. Williamson A.J., Hood R.Q., Needs R.J., and Rajagopal G. Phys. Rev. B 57 (1998) 12140
560. Kent P.R.C., Hood R.Q., Towler M.D., Needs R.J., and Rajagopal G. Phys. Rev. B 57 (1998) 15293
561. In: Madelung O. (Ed). Semiconductors-Basic Data (1996), Springer, New York
562. Svane A. Phys. Rev. B 35 (1987) 5496
563. Padjen R., Paquet D., and Bonnouvrier F. Int. J. Quant. Chem. Symp. 21 (1987) 45
564. Görling A. Phys. Rev. A 54 (1996) 3912
565. Levy M. Proc. Nat. Acad. Sci. USA 76 (1979) 6062
566. Levy M. Phys. Rev. A 26 (1982) 1200
567. Lieb E.H. In: Shimony A., and Feshbach H. (Eds). Physics as Natural Philosophy (1982), MIT Press, Cambridge
568. Int. J. Quant. Chem 24 (1983) 243
569. In: Dreizler R.M., and da Providencia J. (Eds). Density Functional Methods in Physics (1985), Plenum, New York
570. NATO ASI Series B123
571. Perdew J.P., and Levy M. Phys. Rev. B 31 (1985) 6264
572. Theophilou A.K. J. Phys. C 12 (1979) 5419
573. Hadjisavvas N., and Theophilou A. Phys. Rev. A 32 (1985) 720
574. Gross E.K.U., Oliveira L.N., and Kohn W. Phys. Rev. A 37 (1988) 2805
575. Gross E.K.U., Oliveira L.N., and Kohn W. Phys. Rev. A 37 (1988) 2809
576. Valone S.M., and Capitani J.F. Phys. Rev. A 23 (1981) 2127
577. Fritsche L. Phys. Rev. 533 (1986) 3976
578. Fritsche L. Physica B 172 (1991) 7
579. Petersilka M., Gossman U.J., and Gross E.K.U. Phys. Rev. Lett. 76 (1996) 1212
580. Runge E., and Gross E.K.U. Phys. Rev. Lett. 52 (1984) 997
581. Gross E.K.U., and Kohn W. Adv. Quantum Chem. 21 (1990) 255
582. Vignale G., and Kohn W. Phys. Rev. Lett. 77 (1996) 2037
583. Dobson J.F. Phys. Rev. Lett. 73 (1994) 2244
584. Vignale G. Phys. Rev. Lett. 74 (1995) 3233
585. Gross E.K.U., and Kohn W. Phys. Rev. Lett. 55 (1985) 2850
586. Ullrich C.A., Gossman U.J., and Gross E.K.U. Phys. Rev. Lett. 74 (1995) 872
587. van Gisbergen S.J.A., Kootstra F., Schipper P.R.T., Gritsenko O.V., Snijders J.G., and Baerends E.J. Phys. Rev. A 57 (1998) 2556
588. Görling A. Phys. Rev. A 57 (1998) 3433
589. Vignale G., Ullrich C.A., and Conti S. Phys. Rev. Lett. 79 (1997) 4878
590. Conti S., Nifosi R., and Tosi M.P. J. Phys. Cond. Mat. 9 (1997) L475
591. Ullrich C.A., and Vignale G. Phys. Rev. B 58 (1998) 15756
592. McMillan W.L. Phys. Rev. 138 (1965) A442
593. Ceperley D., Chester G., and Kalos M. Phys. Rev. B 16 (1977) 3081
594. Kalos M.H. Phys. Rev. A 128 (1962) 1791
595. Mitas L., and Martin R.M. Phys. Rev. Lett. 72 (1994) 2439
596. Mitas L. Comp. Phys. Comm. 96 (1996) 107
597. Mitas L. Physica B 237-238 (1997) 318
598. Hood R.Q., Chou M.Y., Williamson A.J., Rajagopal G., Needs R.J., and Foulkes W.M.C. Phys. Rev. Lett. 78 (1997) 3350
599. Knorr W., and Godby R.W. Phys. Rev. B 50 (1994) 1779
600. Engel G.E., Kwon Y., and Martin R.M. Phys. Rev. B 51 (1995) 13538
601. In: Dreizler R.M., and da Providencia J. (Eds). Density Functional Methods in Physics (1985), Plenum Press, New York
602. NATO ASI Series B123
603. Dreizler R.M., and Gross E.K.U. Density Functional Theory (1990), Springer, New York
604. In: Gross E.K.U., and Dreizler R.M. (Eds). Density Functional Theory (1995), Plenum Press, New York
605. NATO ASI Series B 337
606. Parr R.G., and Yang W. Density Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York
607. Density Functional Theory of Many-Fermion Systems. In: Trickey S.B. (Ed). Advances in Quantum Chemistry 21 (1990), Academic Press, San Diego
608. Mermin N.D. Phys. Rev. 137 (1965) A1441
609. Janak J.F. Phys. Rev. B 18 (1978) 7165
610. Perdew J.P. In: Dreizler R.M., and da Providencia J. (Eds). Density Functional Methods in Physics (1985), Plenum Press, New York 265
611. NATO ASI Series B123
612. Perdew J.P., and Levy M. Phys. Rev. Lett. 51 (1983) 1884
613. Sham L.J., and Schlüter M. Phys. Rev. Lett. 51 (1983) 1888
614. Harris J., and Jones R.O. J Phys. F 4 (1974) 1170
615. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
616. Perdew J.P., and Zunger A. Phys. Rev. B 23 (1981) 5048
617. Slater J.C. Phys. Rev. 81 (1951) 385
618. Phys. Rev. 82 (1951) 538
619. Fermi E. Z. Phys. 48 (1928) 73
620. Thomas L.H. Proc. Camb. Phil. Soc. 23 (1927) 542
621. Langreth D.C., and Perdew J.P. Phys. Rev. B 21 (1980) 5469
622. Perdew J.P. Phys. Rev. B 33 (1986) 8822
623. Phys. Rev. B 34 (1986) 7406E
624. Perdew J.P. In: Gross E.K.U., and Dreizler R.M. (Eds). Density Functional Theory (1995), Plenum Press, New York 51
625. NATO ASI Series B337
626. Burke K., Perdew J.P., and Ernzerhof M. J Chem. Phys. 109 (1998) 3760
627. Lee I.-H., and Martin R.M. Phys. Rev. B 56 (1997) 7197