First-principles study of the ferroelectric and optical properties of BaTeMo2O9

Journal of Alloys and Compounds

Volumn 509, Issue 15, 2011, Pages 4929-4934

  Zhang, J ^a   Li, X F ^a   Xu, B ^a   Yao, K L ^b  

^a NORTH CHINA UNIVERSITY OF WATER RESOURCES AND ELECTRIC POWER   (China)

^b HUAZHONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Berry phase method; First principles; Nonlinear optical property; Spontaneous polarization

Indexed keywords

BAND GAPS; BERRY PHASE; ENERGY FUNCTIONALS; FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDY; INTERBAND; NLO CRYSTALS; NON-LINEAR OPTICAL PROPERTIES; OPTICAL SPECTRA; SPONTANEOUS POLARIZATIONS;

CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRIC PROPERTIES; ELECTRONIC STRUCTURE; FERROELECTRICITY; FRUITS; NONLINEAR OPTICS; POLARIZATION; SINGLE CRYSTALS;

OPTICAL PROPERTIES;

EID: 79952539093     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2011.01.171     Document Type: Article

References (35)

1. P.S. Halasyamani, and K.R. Poeppelmeier Chem. Mater. 10 1998 2753
2. O. Auciello, J.F. Scott, and R. Ramesh Phys. Today 51 1998 22
3. S.B. Lang Phys. Today 58 2005 31
4. A. Frau, J.H. Kim, and P.S. Halasyamani Solid State Sci. 10 2008 1263 21268
5. H.Y. Chang, S.H. Kim, P.S. Halasyamani, and K.M. Ok J. Am. Chem. Soc. 131 2009 2426 2427
6. J. Zhang, K.L. Yao, Z.L. Liu, G.Y. Gao, S.Y. Sun, and S.W. Fan Phys. Chem. Chem. Phys. 12 2010 9197
7. R.G. Pearson J. Am. Chem. Soc. 91 1969 4947 4955
8. R.A. Wheeler, M.-H. Whangbo, T. Hughbanks, R. Hoffmann, J.K. Burdett, and T.A. Albright J. Am. Chem. Soc. 108 1986 2222 2236
9. H.-S. Ra, K.M. Ok, and P.S. Halasyamani J. Am. Chem. Soc. 125 2003 7764 7765
10. W. Zhang, X. Tao, C. Zhang, Z. Gao, Y. Zhang, W. Yu, X. Cheng, X. Liu, and M. Jiang Crystal Growth Des. 8 2008 307
11. Z. Gao, X. Tao, X. Yin, W. Zhang, and M. Jiang Appl. Phys. Lett. 93 2008 252906
12. Z. Gao, X. Yin, W. Zhang, S. Wang, M. Jiang, and X. Tao Appl. Phys. Lett. 95 2009 151107
13. X. Gonze, and J.P. Vigneron Phys. Rev. B 39 1989 13120
14. X. Gonze Phys. Rev. A 52 1995 1086
15. X. Gonze Phys. Rev. A 52 1995 1096
16. The ABINIT code is a common project of the University Catholique de Louvain, Corning Incorporated, and other contributions (http://www.abinit.org ).
17. X. Gonze Phys. Rev. B 55 1997 10337
18. X. Gonze, and C. Lee Phys. Rev. B 55 1997 10355
19. D. Vanderbilt Phys. Rev. B 41 1990 7892
20. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
21. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
22. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
23. S. Baroni, P. Giannozzi, and A. Testa Phys. Rev. Lett. 58 1987 1861
24. S. Baroni, S. de Gironcoli, and A.D. Corso Rev. Mod. Phys. 73 2001 515
25. M. Veithen, X. Gonze, and Ph. Ghosez Phys. Rev. B 71 2005 125107
26. R. Resta Rev. Mod. Phys. 66 1994 899
27. K.M. Rabe, C.H. Ahn, J.-M. Triscone, Physics of Ferroelectrics: A Modern Perspective 2007 Springer-Verlag Berlin, Heidelberg
28. R. Resta Europhys. News 28 1997 18
29. R.D. King-Smith, and D. Vanderbilt Phys. Rev. B 47 1993 1651
30. D. Vanderbilt, and R.D. King-Smith Phys. Rev. B 48 1993 4442
31. B. Xu, X. Li, J. Sun, and L. Yi J. Alloys Compd. 438 2007 25
32. B. Xu, X. Li, J. Sun, and L. Yi Eur. Phys. J. B 4 2008 483
33. Z.H. Levine, and D.C. Allan Phys. Rev. Lett. 63 1989 1719
34. R.O. Jones, and O. Gunnarsson Rev. Mod. Phys. 61 1989 689
35. M.Q. Cai, Z. Yin, and M.S. Zhang Appl. Phys. Lett. 83 2003 2805