Structural, electronic and magnetic properties of V2O 5-x: An ab initio study

Journal of Chemical Physics

Volumn 130, Issue 21, 2009, Pages

  Xiao, Z R ^a   Guo, G Y ^a  

^a NATIONAL TAIWAN UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; ANTIFERROMAGNETIC STATE; DILUTED FERROMAGNETIC SEMICONDUCTORS; ELECTRONIC AND MAGNETIC PROPERTIES; FERROMAGNETIC STATE; FORMATION ENERGIES; GENERALIZED GRADIENT APPROXIMATIONS; LAYERED SEMICONDUCTORS; MONOCLINIC SYMMETRY; ORBITAL CHARACTER; ORBITALS; SPIN DENSITY FUNCTIONAL THEORY; SPIN MAGNETIC MOMENTS; STRUCTURAL DISTORTIONS; SUPERCELL APPROACH; SUPERCELL CALCULATIONS; VACANCY CONCENTRATION; VACANCY DENSITY; VACANCY SITES; VIRTUAL CRYSTAL APPROXIMATION;

ANTIFERROMAGNETIC MATERIALS; ANTIFERROMAGNETISM; ATOMS; CONDUCTION BANDS; CRYSTAL ATOMIC STRUCTURE; CRYSTAL SYMMETRY; DENSITY FUNCTIONAL THEORY; ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FERROMAGNETIC MATERIALS; FERROMAGNETISM; GROUND STATE; LANTHANUM COMPOUNDS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MAGNETS; OXYGEN; SPIN DYNAMICS; VACANCIES;

OXYGEN VACANCIES;

EID: 67249091677     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3146790     Document Type: Article

References (36)

1. S. B. Ogale, R. J. Choudhary, J. P. Buban, S. E. Lofland, S. R. Shinde, S. N. Kale, V. N. Kulkarni, J. Higgins, C. Lanci, J. R. Simpson, N. D. Browning, S. Das Sarma, H. D. Drew, R. L. Greene, and T. Venkatesan, Phys. Rev. Lett. 0031-9007 91, 077205 (2003). 10.1103/PhysRevLett.91.077205
2. M. Venkatesan, C. B. Fitzgerald, J. G. Lunney, and J. M. D. Coey, Phys. Rev. Lett. 0031-9007 93, 177206 (2004). 10.1103/PhysRevLett.93.177206
3. K. A. Griffin, A. B. Pakhomov, C. M. Wang, S. M. Heald, and M. Kannan Krishnan, Phys. Rev. Lett. 0031-9007 94, 157204 (2005). 10.1103/PhysRevLett.94. 157204
4. H. Weng, X. Yang, J. Dong, H. Mizuseki, M. Kawasaki, and Y. Kawazoe, Phys. Rev. B 0163-1829 69, 125219 (2004). 10.1103/PhysRevB.69.125219
5. D. C. Kundaliya, S. B. Ogale, S. E. Lofland, S. Dhar, C. J. Metting, S. R. Shinde, Z. Ma, B. Varughese, K. V. Ramanujachary, L. Salamanca-Riba, and T. Venkatesan, Nature Mater. 1476-1122 3, 709 (2004). 10.1038/nmat1221
6. M. Venkatesan, C. B. Fitzgerald, and J. M. D. Coey, Nature (London) 0028-0836 430, 630 (2004). 10.1038/430630a
7. C. Das Pemmaraju and S. Sanvito, Phys. Rev. Lett. 0031-9007 94, 217205 (2005). 10.1103/PhysRevLett.94.217205
8. J. C. A. Huang, C. S. Yen, H. S. Hsu, Y. F. Liao, Y. H. Huang, M. Z. Lin, C. H. Lee, and J. F. Lee, private communication (2006).
9. X. Commeinhes, P. Davidson, C. Bourgaux, and J. Livage, Adv. Mater. (Weinheim, Ger.) 0935-9648 9, 900 (1997). 10.1002/adma.19970091110
10. B. M. Weckhuysen and D. E. Keller, Catal. Today 0920-5861 78, 25 (2003). 10.1016/S0920-5861(02)00323-1
11. R. L. Smith, W. Lu, and G. S. Rohrer, Surf. Sci. 0039-6028 322, 293 (1995). 10.1016/0039-6028(95)90038-1
12. A. Chakrabarti, K. Hermann, R. Druzinic, M. Witko, F. Wagner, and M. Petersen, Phys. Rev. B 0163-1829 59, 10583 (1999). 10.1103/PhysRevB.59.10583
13. M. V. Ganduglia-Pirovano and J. Sauer, Phys. Rev. B 0163-1829 70, 045422 (2004). 10.1103/PhysRevB.70.045422
14. K. Hermann, A. Michalak, and M. Witko, Catal. Today 0920-5861 32, 321 (1996). 10.1016/S0920-5861(96)00171-X
15. A. Michalak, M. Witko, and K. Hermann, Surf. Sci. 0039-6028 375, 385 (1997). 10.1016/S0039-6028(96)01286-1
16. K. Hermann, M. Witko, R. Druzinić, and R. Tokarz, Appl. Phys. A 0721-7250 72, 429 (2001). 10.1007/s003390100756
17. S. F. Cogan, N. M. Nguyen, S. J. Perrotti, and R. D. Rauh, J. Appl. Phys. 0021-8979 66, 1333 (1989). 10.1063/1.344432
18. E. E. Chain, Appl. Opt. 0003-6935 30, 2782 (1991). 10.1364/AO.30.002782
19. X. Yin, A. Fahmi, A. Endou, R. Miura, I. Gunji, R. Yamauchi, M. Kubo, A. Chatterjee, and A. Miyamoto, Appl. Surf. Sci. 0169-4332 130-132, 539 (1998). 10.1016/S0169-4332(98)00111-1
20. V. Eyert and K. -H. Höck, Phys. Rev. B 0163-1829 57, 12727 (1998). 10.1103/PhysRevB.57.12727
21. R. -P. Blum, H. Niehus, C. Hucho, R. Fortrie, M. V. Ganduglia-Pirovano, J. Sauer, S. Shaikhutdinov, and H. -J. Freund, Phys. Rev. Lett. 0031-9007 99, 226103 (2007). 10.1103/PhysRevLett.99.226103
22. Z. R. Xiao, G. Y. Guo, P. H. Lee, H. S. Hsu, and J. A. C. Huang, J. Phys. Soc. Jpn. 0031-9015 77, 023706 (2008). 10.1143/JPSJ.77.023706
23. M. Willinger, N. Pinna, D. S. Su, and R. Schlögl, Phys. Rev. B 0163-1829 69, 155114 (2004). 10.1103/PhysRevB.69.155114
24. J. F. Janak, Phys. Rev. B 0163-1829 16, 255 (1977). 10.1103/PhysRevB.16. 255
25. Y. Wang and J. P. Perdew, Phys. Rev. B 0163-1829 43, 8911 (1991). 10.1103/PhysRevB.43.8911
26. P. E. Blöchl, Phys. Rev. B 0163-1829 50, 17953 (1994). 10.1103/PhysRevB.50.17953
27. G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 48, 13115 (1993). 10.1103/PhysRevB.48.13115
28. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 0927-0256 6, 15 (1996). 10.1016/0927-0256(96)00008-0
29. G. Kresse and J. Furthmüller, Phys. Rev. B 0163-1829 54, 11169 (1996). 10.1103/PhysRevB.54.11169
30. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 0163-1829 13, 5188 (1976). 10.1103/PhysRevB.13.5188
31. R. Enjalbert and J. Galy, Acta Crystallogr., Sect. C 0108-2701 42, 1467 (1986). 10.1107/S0108270186091825
32. P. Kofstad, Nonstoichiometry, Diffusion, and Electrical Conductivity in Binary Metal Oxides (Wiley, New York, 1972).
33. M. V. Ganduglia-Pirovano, A. Hofmann, and J. Sauer, Surf. Sci. Rep. 0167-5729 62, 219 (2007). 10.1016/j.surfrep.2007.03.002
34. J. Sauer and J. Döbler, Dalton Trans. 1477-9226 62, 3116 (2004). 10.1039/b402873b
35. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 0163-1829 52, R5467 (1995). 10.1103/PhysRevB.52.R5467
36. P. Horsch and F. Mack, Eur. Phys. J. B 1434-6028 5, 367 (1998). 10.1007/s100510050455