All-electron hybrid functionals wurtzite ZnO bandgap calculations

Chemical Physics Letters

Volumn 513, Issue 1-3, 2011, Pages 17-19

  Wan, Rundong ^a   Zhang, Hu ^a   Peng, Jinhui ^a  

^a KUNMING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; HYBRID FUNCTIONALS; WURTZITES; ZNO;

SEMICONDUCTOR MATERIALS; ZINC OXIDE; ZINC SULFIDE;

ENERGY GAP;

EID: 80052273576     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.07.068     Document Type: Article

References (19)

1. M. Usuda, N. Hamada, T. Kotani, and M. van Schilfgaarde Phys. Rev. B 66 2002 125101
2. B.-C. Shih, Y. Xue, P. Zhang, M.L. Cohen, and S.G. Louie Phys. Rev. Lett. 105 2010 146401
3. C. Friedrich, M.C. Friedrich, and S. Blügel Phys. Rev. B 83 2011 081101(R)
4. S. Tsoi, X. Lu, A.K. Ramdas, H. Alawadhi, M. Grimsditch, M. Cardona, and R. Lauck Phys. Rev. B 74 2006 165203
5. H. Alawadhi, S. Tsoi, X. Lu, A.K. Ramdas, M. Grimsditch, M. Cardona, and R. Lauck Phys. Rev. B 75 2007 205207
6. M.J. Frisch Gaussian 09, Revision A.01 2009 Gaussian, Inc. Wallingford CT
7. J. Muscat, A. Wander, and N.M. Harrison Chem. Phys. Lett. 342 2001 397
8. J. Heyd, J.E. Peralta, G.E. Scuseria, and R.L. Martin J. Chem. Phys. 123 2005 174101
9. J.E. Jaffe, N.M. Harrison, and A.C. Hess Phys. Rev. B 49 1994 11153
10. N.M. Harrison, and V.R. Saunders J. Phys.: Condens. Matter 4 1992 3873
11. A.D. Becke J. Chem. Phys. 98 1993 5648
12. A.J. Cohen, and N.C. Handy Mol. Phys. 99 2001 607
13. T.M. Henderson, A.F. Izmaylov, G. Scalmani, and G.E. Scuseria J. Chem. Phys. 131 2009 044108
14. J.M. Tao, J.P. Perdew, V.N. Staroverov, and G.E. Scuseria Phys. Rev. Lett. 91 2003 146401
15. Y. Zhao, and D.G. Truhlar Theor. Chem. Acc. 120 2008 215
16. Y. Zhao, N.E. Schultz, and D.G. Truhlar J. Chem. Phys. 123 2005 161103
17. Y. Zhao, N.E. Schultz, and D.G. Truhlar J. Chem. Theory Comput. 2 2006 364
18. Y. Zhao, and D.G. Truhlar J. Chem. Phys. 125 2006 194101
19. Y. Zhao, and D.G. Truhlar J. Phys. Chem. A 110 2006 13126