Ab initio self-consistent calculations of the Compton profiles and polarizabilities of diamond and cubic boron nitride

Journal of Physics Condensed Matter

Volumn 10, Issue 3, 1998, Pages 557-575

  Ayma, David ^a   Rérat, Michel ^a   Lichanot, Albert ^a  

^a UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0006741989     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/10/3/009     Document Type: Article

References (68)

1. Wentorf R H 1957 J. Chem. Phys. 26 956 Wentorf R H 1961 J. Chem. Phys. 34 809
2. Wentorf R H 1957 J. Chem. Phys. 26 956 Wentorf R H 1961 J. Chem. Phys. 34 809
3. Göttlicher S and Wölfel E 1959 Z. Elektrochem. 63 891
4. Takama T, Tsuchiya K, Kobayashi K and Sato S 1990 Acta Crystallogr. A 46 514
5. Weiss R J and Phillips W C 1968 Phys. Rev. 176 900
6. Reed W A and Eisenberger P 1972 Phys. Rev. B 6 4596
7. Weiss R J 1974 Phil. Mag. 29 1029
8. Will G, Kirfel A and Josten B 1986 J. Less-Common Met. 117 61
9. Eichhorn K, Kirfel A, Grochowski J and Suda P 1991 Acta Crystallogr. B 47 843
10. Lopatin V V and Konusov F V 1992 J. Phys. Chem. Solids 53 847
11. Euwema R N, Wilhite D L and Surratt G T 1973 Phys. Rev. B 7 818
12. Wepfer G G, Euwema R N, Surratt G T and Wilhite D L 1974 Phys. Rev. B 9 2670
13. Seth A and Ellis D E 1977 J. Phys. C: Solid State Phys. 10 181
14. Zunger A and Freeman A J 1977 Phys. Rev. B 15 5049
15. Schülke W and Kramer B 1979 Acta Crystallogr. A 35 953
16. Dovesi R, Pisani C, Ricca F and Roetti C 1980 Phys. Rev. B 22 5936
17. Pattison P, Hansen N K and Schneider J R 1981 Chem. Phys. 59 231
18. Spackman M A 1991 Acta Crystallogr. A 47 420
19. Lu Z W, Zunger A and Deutsch M 1993 Phys. Rev. B 47 9385
20. Euwema R N, Surratt G T, Wilhite D L and Wepfer G G 1974 Phil. Mag. 29 1033
21. Zunger A and Freeman A J 1978 Phys. Rev. B 17 2030
22. Dovesi R, Pisani C, Roetti C and Dellarole P 1981 Phys. Rev. B 24 4170
23. Orlando R, Dovesi R, Roetti C and Saunders V R 1990 J. Phys.: Condens. Matter 2 7769
24. Xu Y N and Ching W Y 1991 Phys. Rev. B 44 7787
25. Furthmüller J, Hafner J and Kresse G 1994 Phys. Rev. B 50 15 606
26. Bross H and Bader R 1995 Phys. Status Solidi b 191 369
27. Lichanot A, Azavant P and Pietch U 1996 Acta Crystallogr. B 52 586
28. Pisani C, Dovesi R and Roetti C 1988 Hartree-Fock ab initio Treatment of Crystalline Systems (Springer Lecture Notes in Chemistry 48) (Heidelberg: Springer)
29. Dovesi R, Pisani C, Roetti C, Causà M and Saunders V R 1988 CRYSTAL 88 Program No 577, Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN
30. Dovesi R, Saunders V R, Roetti C, Causà M, Harrison N M, Orlando R and Aprà E 1995 CRYSTAL 95 Users Manual, Theoretical Chemistry Group (Turin) and CCLRC Daresbury Laboratory (Didcot, UK)
31. Ashcroft N W and Mermin N D 1976 Solid State Physics (New York: Holt, Rinehart and Winston)
32. Kittel C 1976 Physique de l'État Solide Dunod University edn (Chichester: Wiley)
33. Eremets M I, Gauthier M, Polian A, Chervin J C, Besson J M, Dubitskii G A and Semenova Ye Ye 1995 Phys. Rev. B 52 8854
34. Gonnet V 1994 Thesis University of Bordeaux I (No 1199)
35. Hosoi J, Oikawa T, Inoue M, Matsui Y and Endo T 1982 J. Electron Spectrosc. Relat. Phenom. 27 243
36. Egerton R F and Whelan M J 1974 J. Electron Spectrosc. Relat. Phenom. 3 232
37. Ayma D, Campillo J P, Rérat M and Causà M 1997 J. Comput. Chem. 18 1253
38. Dovesi R, Saunders V R and Roetti C 1992 CRYSTAL 92 Users Manual, Università di Torino
39. Lichanot A, Rérat M and Causà M 1996 J. Phys.: Condens. Matter 8 10 425
40. Causà M and Zupan A 1994 Quantum Chem. Symp.; Int. J. Quantum Chem. 28 633
41. Zupan A and Causà M 1995 Int. J. Quantum Chem. 56 337
42. Dirac P A M 1930 Proc. Camb. Phil. Soc. 26 376
43. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
44. Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
45. Becke A 1988 Phys. Rev. A 88 1053
46. Perdew J P and Wang Y 1991 Phys. Rev. B 45 13 244 Perdew J P, Chevary J A, Vosko S H, Perderson M R, Singh D J and Fiolhais C 1992 Phys. Rev B 46 6671
47. Perdew J P and Wang Y 1991 Phys. Rev. B 45 13 244 Perdew J P, Chevary J A, Vosko S H, Perderson M R, Singh D J and Fiolhais C 1992 Phys. Rev B 46 6671
48. Ziman J M 1969 Principles of the Theory of Solids (Cambridge: Cambridge University Press)
49. Cohen-Tannoudji C, Dupont-Roc J and Grynberg G 1988 Processus d'Interaction Entre Photons et Atomes (Paris: InterEditions)
50. Ching W Y, Gan F and Huang M Z 1995 Phys. Rev. B 52 1596
51. Lee K H and Chang K J 1996 Phys. Rev. B 54 8285
52. Mo S D and Ching W Y 1995 Phys. Rev. B 51 13 023
53. CRC Handbook of Chemistry and Physics 1988-1989 69th edn, ed R C Weast (Cleveland, OH: Chemical Rubber Company Press) Phillips J C 1968 Phys. Rev. Lett. 20 550
54. CRC Handbook of Chemistry and Physics 1988-1989 69th edn, ed R C Weast (Cleveland, OH: Chemical Rubber Company Press) Phillips J C 1968 Phys. Rev. Lett. 20 550
55. Svane A and Andersen D K 1986 Phys. Rev. B 34 5512
56. Froyen S and Cohen M L 1984 Phys. Rev. B 29 3770 Froyen S and Cohen M L 1986 J. Phys. C: Solid State Phys. 19 2623
57. Froyen S and Cohen M L 1984 Phys. Rev. B 29 3770 Froyen S and Cohen M L 1986 J. Phys. C: Solid State Phys. 19 2623
58. Assing G and Monkhorst H J 1993 Int. J. Quantum Chem. Symp. 27 81
59. McKenzie D R, Cockayne D J H, Muller D A, Murakawa M, Miyake S, Watanabe S and Fallon P 1991 J. Appl. Phys. 70 3007
60. Williams B G and Thomas J M 1983 Compton scattering as a technique for the study of solids International Reviews in Physical Chemistry vol 39 (Oxford: Butterworth)
61. Suhai S 1992 Int. J. Quantum Chem. 42 193
62. Forsyth A J, Josefsson T W and Smith A E 1996 Phys. Rev. 54 14 355
63. Godby R W, Schluter M and Sham L J 1987 Phys. Rev. 36 6497
64. Formichev V A and Rumsh M A 1968 J. Phys. Chem. Solids 29 1015
65. Chrenko R M 1968 Solid State Commun. 14 511
66. Phillip H R and Taft E A 1962 Phys. Rev. B 127 159
67. Wang Y, Chen H, Hoffman R W and Angus J C 1990 J. Mater. Res. 5 2378
68. Egerton R F 1986 Electron Energy Loss Spectroscopy in the Electron Microscope (New York: Plenum)