First-principles calculations of the electronic structure and optical properties of K 1-xNa xTaO 3 (x=0, 0.25, 0.5, 0.75, 1)

Journal of Solid State Chemistry

Volumn 194, Issue , 2012, Pages 37-42

  Zhao, Na ^a,b   Wang, Yue Hua ^a   Wang, Qing Xi ^a   Hu, Wen Jing ^a  

^a CHINA UNIVERSITY OF MINING AND TECHNOLOGY   (China)

^b NATIONAL UNIVERSITY OF DEFENSE TECHNOLOGY   (China)

Author keywords

Electronic structure; First principles; K 1 xNa xTaO 3(x=0, 0.25, 0.5, 0.75, 1); Optical properties; Photocatalysis

Indexed keywords

CUBIC PHASE; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY OF STATE; DOPED MATERIALS; ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FULL POTENTIAL-LINEARIZED AUGMENTED PLANE WAVES; PHOTOCATALYTIC MATERIALS;

BAND STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; OPTICAL PROPERTIES; PHOTOCATALYSIS;

CALCULATIONS;

EID: 84865499252     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2012.07.041     Document Type: Article

References (28)

1. Zhang Xintong Akira Fujishima, and A.Tryk Donald. Int. J. Hydrogen Energy 32 2007 2664 2672
2. J.W. Liu, G. Chen, Z.H. Li, and Z.G. Zhang Int. J. Hydrogen Energy 32 2007 2269 2272
3. Kato Hideki, and Kudo Akihiko Chem. Phys. Lett. 295 1998 487 492
4. Zhonghua Li, Yanxin Wang, Jiawen Liu, Gang Chen, Yingxuan Li, and Chao Zhou Int. J. Hydrogen Energy 34 2009 147 152
5. Kudo Akihiko Int. J. Hydrogen Energy 31 2006 197 202
6. David Singh Phys. Rev. B 43 1991 6388 6392
7. R.E. Cohen, and H. Krakauer. Phys. Rev. B 42 1990 6416 6423
8. Hu Che-Chia, and Teng. Hsisheng Appl. Catal. A 331 2007 44 50
9. M. Grass, J. Braun, A. Postnikov, G. Borstel, H. Ünlü, and M. Neumann. Surf. Sci. 352-354 1996 760 764
10. B. Rechav, Y. Yacoby, E.A. Stern, J.J. Rehr, and M. Newville. Physica B 208&209 1995 325 326
11. Fujishima Akira, Xintong Zhang, and A.Tryk Donald Int. J. Hydrogen Energy 32 2007 2664 2672
12. J.W. Liu, G. Chen, Z.H. Li, and Z.G. Zhang Int. J. Hydrogen Energy 32 2007 2269 2272
13. Nayara G. Teixeira, Dias Anderson, and R.L. Moreira J. Eur. Ceram. Soc. 27 2007 3683 3686
14. R.E. Cohen, and H. Krakauer Phys. Rev. B 42 1990 6416
15. Sai Gong, Yue-hua Wang, Na Zhao, and Yi-feng. Duan Chin. Phys. Lett. 27 2010 037103
16. H. Sawada, N. Hamada, and K. Terakura Physica B 46 1997 237 238
17. S. Cabuk, H. Akkus, and A.M. Mamedov. Physica B 394 2007 81 85
18. Y.X. Wang, W.L. Zhong, C.L. Wang, and P.L. Zhang Solid State Commun. 120 2001 137 140
19. M. Ashizuka, and A.J. Murakami Jpn. Met. 53 1989 88 92
20. C.M. Sung, and M. Sung Mater. Chem. Phys. 43 1996 1 18
21. Feng Zhenbao, Hu Haiquan, Cui Shouxin, and Bai. Chenglin Solid State Commun. 148 2008 472
22. Na Zhao, Yue-Hua Wang, Xin-Yin Zhao, Min Zhang, and Sai. Gong Chin. Phys. Lett. 28 2011 077101
23. S. Saha, and T.P. Sinha Phys. Rev. B 62 2000 8828
24. Kudo Akihiko, and Miseki. Yugo Chem. Soc. Rev. 38 2009 253 278
25. Li Yingxuan, Chen Gang, Zhang Hongjie, Li Zhouhua, and Sun Jingxue J. Solid State Chem. 181 2008 2653
26. Li Yingxuan, Chen Gang, Zhang Hongjie, and Lv. Zushun Int. J. Hydrogen Energy XXX 2009 1
27. Teramura Kentaro, Okuoka Shin-ichi, Tsuneoka Hideo, Shishido Tetsuya, and Tanaka Tsunehiro Appl. Catal. B 96 2010 565 568
28. Gui-yun Wang, Yan-ji Wang, and Bao-jun Song J. Hebei Univ. Technol. 31 2002 1