Theoretical study of ZnO phases using a screened hybrid density functional

Physical Review B - Condensed Matter and Materials Physics

Volumn 74, Issue 24, 2006, Pages

  Uddin, Jamal ^a   Scuseria, Gustavo E ^a  

^a RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33845796060     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.74.245115     Document Type: Article

References (64)

1. Ü. Özgür, Y. I. Alivov, C. Liu, A. Teke, M. A. Reshchikov, S. Doǧan, V. Avrutin, S.-J. Cho, and H. Morkoç, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1992666 98, 041301 (2005).
2. D. Vogel, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.R14316 52, R14316 (1995).
3. E.-C. Lee, Y.-S. Kim, Y.-G. Jin, and K. J. Chang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.085120 64, 085120 (2001).
4. A. Dal Corso, M. Posternak, R. Resta, and A. Baldereschi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.10715 50, 10715 (1994).
5. I. Ivanov and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.24.7275 24, 7275 (1981).
6. C. Stampfl and C. G. Van de Walle, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.5521 59, 5521 (1999).
7. A. D. Becke, in Modern Electronic Structure Theory, Advanced Series in Physical Chemistry Vol. 2, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995), p. 1022.
8. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472933 105, 9982 (1996).
9. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478401 110, 5029 (1999).
10. C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
11. I. P. R. Moreira, F. Illas, and R. L. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.155102 65, 155102 (2002).
12. D. Muñoz, N. M. Harrison, and F. Illas, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.085115 69, 085115 (2004).
13. W. C. Mackrodt, D. S. Middlemiss, and T. G. Owens, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.115119 69, 115119 (2004).
14. J. Muscat, A. Wander, and N. M. Harrison, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(01)00616-9 342, 397 (2001).
15. J. Uddin, J. E. Peralta, and G. E. Scuseria, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.155112 71, 155112 (2005).
16. I. D. Prodan, G. E. Scuseria, J. A. Sordo, K. N. Kudin, and R. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1953427 123, 014703 (2005).
17. P. J. Hay, R. L. Martin, J. Uddin, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2155386 124, 1 (2006).
18. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1564060 118, 8207 (2003).
19. J. Heyd and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1668634 120, 7274 (2004).
20. J. Heyd and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1760074 121, 1187 (2004).
21. D. M. Bylander and L. Kleinman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7868 41, 7868 (1990).
22. W. H. Bragg and J. A. Darbyshire, J. Met. JOMTAA 0148-6608 6, 238 (1954).
23. C. H. Bates, W. B. White, and R. Roy, Science SCIEAS 0036-8075 10.1126/science.137.3534.993 137, 993 (1962).
24. S. Desgreniers, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.14102 58, 14102 (1998).
25. 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).
26. L. Gerward and J. S. Olsen, J. Synchrotron Radiat. JSYRES 0909-0495 10.1107/S0909049595009447 2, 233 (1995).
27. K. N. Kudin and G. E. Scuseria, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.16440 61, 16440 (2000).
28. Gaussian Development Version, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford, CT, 2004.
29. D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01114537 77, 123 (1990).
30. D. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
31. J. C. Slater, Quantum Theory of Molecules and Solids; Vol. 4, The Self-Consistent Field for Molecular and Solids (McGraw-Hill, New York, 1974).
32. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. CJPHAD 0008-4204 58, 1200 (1980).
33. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
34. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1997).
35. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.146401 91, 146401 (2003).
36. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.075102 69, 075102 (2004).
37. F. Birch, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.71.809 71, 809 (1947).
38. E. Kisi and M. M. Elcombe, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. ACSCEE 0108-2701 10.1107/S0108270189004269 C45, 1867 (1989).
39. H. Liu, Y. Ding, M. Somayazulu, J. Qian, J. Shu, D. Hausermann, and H.-K. Mao, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.212103 71, 212103 (2005).
40. S. Limpijumnong and S. Jungthawan, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.054104 70, 054104 (2004).
41. J. Serrano, A. H. Romero, F. J. Manjon, R. Lauck, M. Cardona, and A. Rubio, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.094306 69, 094306 (2004).
42. A. Seko, F. Oba, A. Kuwabara, and I. Tanaka, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.024107 72, 024107 (2005).
43. B. Meyer and D. Marx, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67. 035403 67, 035403 (2003).
44. 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).
45. J. Sun, H.-T. Wang, J. He, and Y. Tian, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.125132 71, 125132 (2005).
46. J. M. Recio, M. A. Blanco, V. Luana, R. Pandey, L. Gerward, and J. S. Olsen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.8949 58, 8949 (1998).
47. Numerical Data and Functional Relationships in Science and Technology, edited by, K. H. Hellwege, and, O. Madelung,,, Landdolt-Börnstein, New Series, Group III, Vols. 17a and 22a (Springer, Berlin, 1982).
48. Deduced from experimental Zn heat of vaporization, ZnO enthalpy of formation and O2 binding energy in CRC Handbook of Chemistry and Physics, 58th ed. (CRC, Boca Raton FL, 1977).
49. See J. Jaffe, J. A. Snyder, Z. Lin, and A. C. Hess, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.1660 62, 1660 (2000).
50. J. C. Jamieson, Phys. Earth Planet. Inter. PEPIAM 0031-9201 10.1016/0031-9201(70)90056-7 3, 201 (1970).
51. G. A. Samara and H. G. Drickamer, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(62)90086-0 23, 457 (1962).
52. L. Gerward, J. S. Olsen, L. Petit, G. Vaitheeswaran, V. Kanchanad, and A. Svane, J. Alloys Compd. JALCEU 0925-8388 10.1016/j.jallcom.2005.04.008 400, 56 (2005).
53. A. Mujica, A. Rubio, A. Muñoz, and R. J. Needs, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.75.863 75, 863 (2003).
54. A. Segura, J. A. Sans, F. J. Manjon, A. Muñoz, and M. J. Herrera-Cabrera, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1591995 83, 278 (2003).
55. R. Matz and H. Lueth, Appl. Phys. (Berlin) APHYCC 0340-3793 10.1007/BF00934406 18, 123 (1979).
56. W. Göpel, J. Pollmann, I. Ivanov, and B. Reihl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.3144 26, 3144 (1982).
57. R. T. Girard, O. Tjernberg, G. Chiaia, S. Söderholm, U. O. Karlsson, C. Wigren, H. Nylèn, and I. Lindau, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(96)01181-8 373, 409 (1997).
58. A. Qteish, A. I. Al-Sharif, M. Fuchs, M. Scheffler, S. Boeck, and J. Neugebauer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.155317 72, 155317 (2005).
59. M. Usuda, N. Hamada, T. Kotani, and M. van Schilfgaarde, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.125101 66, 125101 (2002).
60. C. L. Dong, C. Persson, L. Vayssieres, A. Augustsson, T. Schmitt, M. Mattesini, R. Ahuja, C. L. Chang, and J.-H. Guo, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.195325 70, 195325 (2004).
61. R. Laskowski and N. E. Christensen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.045201 73, 045201 (2006).
62. A. Qteish, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/12/26/311 12, 5639 (2000).
63. S. Massidda, R. Resta, M. Posternak, and A. Baldereschi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.R16977 52, R16977 (1995).
64. R. A. Powell, W. E. Spicer, and J. C. McMenamin, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.6.3056 6, 3056 (1972).