First-principles study of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 24, 2006, Pages

  Schleife, A ^a   Fuchs, F ^a   Furthmuller J ^a   Bechstedt, F ^a  

^a FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33745318866     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.245212     Document Type: Article

References (75)

1. M. Joseph, H. Tabata, and T. Kawai, Jpn. J. Appl. Phys., Part 1 JAPNDE 0021-4922 10.1143/JJAP.38.L1205 38, L1205 (1999).
2. M. Venkatesan, C. B. Fitzgerald, J. G. Lunney, and J. M. D. Coey, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.177206 93, 177206 (2004).
3. C. Klingshirn, H. Priller, M. Decker, J. Brückner, H. Kalt, R. Hauschild, J. Zeller, A. Waag, A. Bakin, H. Wehmann, K. Thonke, R. Sauer, R. Kling, F. Reuss, and Ch. Kirchner, Adv. Solid State Phys. FSTKA2 0430-3393 45, 275 (2005).
4. Ü. Özgür, Ya. I. Alivov, C. Liu, A. Teke, M. A. Reshchikov, S. Doǧan, V. Avrutin, S.-J. Cho, and H. Morkoč, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1992666 98, 041301 (2005).
5. Landolt-Börnstein, Numerical Data and Functional Relationships, Semiconductors: Physics of II-VI and I-VII Compounds, Semimagnetic Semiconductors Science and Technology Vol. 17, Part b, edited by, O. Madelung, (Springer, Berlin, 1984).
6. D. M. Roessler and W. C. Walker, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.159.733 159, 733 (1967).
7. Springer Handbook of Condensed Matter and Materials Data, edited by, W. Martienssen, and, H. Warlimont, (Springer, Berlin, 2005).
8. P. Carrier and S.-H. Wei, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1849425 97, 033707 (2005).
9. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
10. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
11. J. P. Perdew, in Electronic Structure of Solids '91, edited by, P. Ziesche, and, H. Eschrig, (Akademie, Berlin, 1991), p. 11.
12. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
13. B. Adolph, J. Furthmüller, and F. Bechstedt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.125108 63, 125108 (2001).
14. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
15. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996);
16. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
17. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
18. P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.16223 49, 16223 (1994).
19. H. Ehrenreich and M. H. Cohen, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.115.786 115, 786 (1959).
20. http://cst-www.nrl.navy.mil/lattice/struk/b_k.html
21. S. Limpijumnong and W. R. L. Lambrecht, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.104103 63, 104103 (2001).
22. G. Cappellini, V. Fiorentini, K. Tenelsen, and F. Bechstedt, Mater. Res. Soc. Symp. Proc. MRSPDH 0272-9172 395, 429 (1996).
23. F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 30, 244 (1944).
24. Handbook of Chemistry and Physics, 79th ed., edited by, D. R. Lide, (CRC, Boca Raton, FL, 1998).
25. Landolt-Börnstein, Numerical Data and Functional Relationships, Crystal Structure Data of Inorganic Compounds Vol. 7, Part b (Springer, Berlin, 1975).
26. J. E. Jaffe, J. A. Snyder, Z. Lin, and A. C. Hess, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.1660 62, 1660 (2000).
27. B. B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.8793 61, 8793 (2000).
28. A. R. Oganov and P. I. Dorogokupets, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.224110 67, 224110 (2003).
29. F. Decremps, F. Datchi, A. M. Saitta, A. Polian, S. Pascarelli, A. DiCicco, J. P. Itié, and F. Baudelet, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.104101 68, 104101 (2003).
30. H. Karzel, W. Potzel, M. Köfferlein, W. Schiessl, M. Steiner, U. Hiller, G. M. Kalvius, D. W. Mitchell, T. P. Das, P. Blaha, K. Schwarz, and M. P. Pasternak, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.11425 53, 11425 (1996).
31. J. Serrano, A. H. Romero, F. J. Manjón, R. Lauck, M. Cardona, and A. Rubio, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.094306 69, 094306 (2004).
32. S. Limpijumnong and S. Jungthawan, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.054104 70, 054104 (2004).
33. J. M. Recio, M. A. Blanco, V. Luaña, R. Pandey, L. Gerward, and J. S. Olsen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.8949 58, 8949 (1998).
34. S. Desgreniers, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.14102 58, 14102 (1998).
35. R. J. Guerrero-Moreno and N. Takeuchi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.205205 66, 205205 (2002).
36. J. Zhang, Phys. Chem. Miner. PCMIDU 0342-1791 10.1007/s002690050229 26, 644 (1999).
37. Table of Periodic Properties of Elements (Sargent-Welch, Skokie, Illinois, 1980).
38. A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.22.5839 22, 5839 (1980).
39. J. M. Recio, M. A. Blanco, V. Luaña, R. Pandey, L. Gerward, and J. S. Olsen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.8949 58, 8949 (1998).
40. J. Sun, H.-T. Wang, J. He, and Y. Tian, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.125132 71, 125132 (2005).
41. H. Liu, H. K. Mao, M. Somayazulu, Y. Ding, Y. Meng, and D. Häusermann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.094114 70, 094114 (2004).
42. K. Karch, F. Bechstedt, P. Pavone, and D. Strauch, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.13400 53, 13400 (1996).
43. C. H. Bates, W. B. White, and R. Roy, Science SCIEAS 0036-8075 137, 993 (1962).
44. S. Limpijumnong and W. R. L. Lambrecht, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.91 86, 91 (2001).
45. M. S. Hybertsen and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.34.5390 34, 5390 (1986).
46. F. Bechstedt, Adv. Solid State Phys. FSTKA2 0430-3393 32, 161 (1992).
47. W. G. Aulbur, L. Jönsson, and J. W. Wilkins, Solid State Phys. SSPHAE 0081-1947 54, 1 (2000).
48. M. Usuda, N. Hamada, T. Kotani, and M. van Schilfgaarde, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.125101 66, 125101 (2002).
49. G. Cappellini, S. Bouette-Russo, B. Amadon, C. Noguera, and F. Finocchi, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/12/15/315 12, 3671 (2000).
50. B. Adolph, V. I. Gavrilenko, K. Tenelsen, F. Bechstedt, and R. Del Sole, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.9797 53, 9797 (1996).
51. U. Schönberger and F. Aryasetiawan, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.8788 52, 8788 (1995).
52. E. L. Shirley, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.9579 58, 9579 (1998).
53. F. Bechstedt and R. Del Sole, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.38.7710 38, 7710 (1988).
54. R. C. Whited, C. J. Flaten, and W. C. Walker, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(73)90754-0 13, 1903 (1973).
55. N. P. Wang, M. Rohlfing, R. Krüger, and J. Pollmann, Appl. Phys. A: Mater. Sci. Process. APAMFC 0947-8396 10.1007/s00339-003-2305-3 78, 213 (2004).
56. A. Segura, F. J. Manjón, A. Muñoz, and M. J. Herrera-Cabrera, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1591995 83, 278 (2003).
57. S. H. Wei and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.8958 37, 8958 (1988).
58. F. Bechstedt and J. Furthmüller, J. Cryst. Growth JCRGAE 0022-0248 10.1016/S0022-0248(02)01756-6 246, 315 (2002).
59. W. A. Harrison, Electronic Structure and the Properties of Solids (Dover, New York, 1989).
60. P. Rinke, A. Qteish, J. Neugebauer, C. Freysoldt, and M. Scheffler, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/7/1/126 7, 126 (2005).
61. H. Q. Ni, Y. F. Lu, and Z. M. Ren, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1424058 91, 1339 (2002).
62. M. Oshikiri and F. Aryasetiawan, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.10754 60, 10754 (1999).
63. Y. S. Park, C. W. Litton, T. C. Collins, and D. C. Reynolds, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.143.512 143, 512 (1966).
64. M. Oshikiri and F. Aryasetiawan, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.69.2113 69, 2123 (2000).
65. F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse, arXiv:cond-mat/0604447 (2006).
66. Y. Dou, R. G. Egdell, D. S. Law, N. M. Harrison, and B. G. Searle, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/10/38/006 10, 8447 (1998).
67. J. E. Jaffe, R. Pandey, and A. B. Kunz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.14030 43, 14030 (1990).
68. C. J. Vesely and D. W. Langer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.4.451 4, 451 (1971).
69. J. Furthmüller, P. H. Hahn, F. Fuchs, and F. Bechstedt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.205106 72, 205106 (2005).
70. A. Mang, K. Reimann, and St. Rübenacke, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(95)00054-2 94, 251 (1995).
71. P. Y. Yu and M. Cardona, Fundamentals of Semiconductors (Springer, Berlin, 1996).
72. J. F. Muth, R. M. Kolbas, A. K. Sharma, S. Oktyabrsky, and S. Naryan, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.370601 85, 7884 (1999).
73. P. Lawaetz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.4.3460 4, 3460 (1971).
74. W. A. Harrison, Elementary Electronic Structure (World Scientific, Singapore, 1999).
75. W. G. Schmidt, S. Glutsch, P. H. Hahn, and F. Bechstedt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.085307 67, 085307 (2003).