Atomic and electronic structures of Mg-doped perfect SrTiO3 and crystals containing oxygen vacancies from first principles

Physica B: Condensed Matter

Volumn 406, Issue 8, 2011, Pages 1420-1428

  Zeng, Wen ^a,b   Liu, Tian Mo ^a,b   Lv, Cheng Ling ^a   Liu, De Jun ^a  

^a CHONGQING UNIVERSITY   (China)

^b National Engineering Research Center for Magnesium Alloys   (China)

Author keywords

Doping; Electronic structure; First principles; SrTiO3

Indexed keywords

ACCEPTOR LEVELS; DONOR LEVELS; DOPING; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FORMATION ENERGIES; MG-DOPED; N-TYPE CONDUCTIVITY; P-TYPE; P-TYPE CONDUCTIVITY; SELF-COMPENSATION EFFECTS; SRTIO;

CRYSTAL ATOMIC STRUCTURE; CRYSTALS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; OXYGEN; SECONDARY BATTERIES; STRONTIUM ALLOYS;

OXYGEN VACANCIES;

EID: 79952451174     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2011.01.042     Document Type: Article

References (27)

1. K. Fukushima, and S. Shibagaki Thin Solid Films 315 1998 238
2. Y. Watanabe, J.G. Bednorz, A. Bietsh, C. Gerber, D. Widmer, A. Beck, and S.J. Wind Appl. Phys. Lett. 78 2001 3738
3. T. Hara, and T. Ishiguro Sens. Actuators B 136 2009 489 493
4. T. Hara, T. Ishiguro, N. Wakiya, and K. Shinozaki Jpn. J. Appl. Phys. 47 2008 7486
5. C. Ang, Z. Yu, Z. Jing, P. Lunkenhermer, and A. Loidl Phys. Rev. B 61 2000 3922
6. J. Inaba, and T. Katsufuji Phys. Rev. B 72 2005 052408
7. Y.F. Zhukovskii, E.A. Kotomin, R.A. Evarestov, and D.E. Ellis Int. J. Quantum Chem. 107 2007 2956
8. M. Vracar, A. Kuzmin, R. Merkle, J. Purans, E.A. Kotomin, J. Maier, and O. Mathon Phys. Rev. B 76 2007 174107
9. T. Tomio, H. Miki, H. Tabata, T. Kawai, and S. Kawal J. Appl. Phys. 76 1994 5886
10. N. Shanthi, and D.D. Sarma Phys. Rev. B 57 1998 2153
11. W. Luo, W. Duan, S.G. Louie, and M.L. Cohen Phys. Rev. B 70 2004 214109
12. O. Okhay, A. Wu, P.M. Vilarnho, I.M. Reaney, A.R.L. Ramos, E. Alves, J. Petzelt, and J. Pokorny Acta Mater. 55 2007 4947
13. J.A. Rodriguez, J. Garcia, and L. Gonzalez Chem. Phys. Lett. 365 2002 380
14. J. Wang, X.S. Wu, J. Zhou, and J.M. Dong Chem. Phys. 360 2009 79
15. R. Astala, and P.D. Bristowe Comput. Mater. Sci. 22 2001 81
16. J. Carrasco, F. Illas, N. Lopez, E.A. Kotomin, Y.F. Zhukovskii, R.A. Evarestov, Y.A. Mastrikov, S. Piskunov, and J. Maier Phys. Rev. B 73 2006 064106
17. C. Zhang, C.L. Wang, J.C. Li, K. Yang, Y.F. Zhang, and O.Z. Wu Mater. Chem. Phys. 107 2008 215
18. R.A. Evarestov, S. Piskunov, E.A. Kotomin, and G. Borstel Phys. Rev. B 67 2003 064101
19. R.I. Eglitis, and E.A. Kotomin Physica B 405 2010 3164
20. N. Bickel, G. Schmidt, K. Heinz, and K. Muller Phys. Rev. Lett. 62 1989 2009
21. M. Marlo, and V. Milman Phys. Rev. B 41 1990 7892
22. G. Kresse, and J. Furthmuller Comput. Mater. Sci. 6 1996 15
23. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 244
24. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
25. G. Cantele, E. Degoli, E. Luppi, R. Magri, D. Ninno, G. Ladonisi, and S. Ossicini Phys. Rev. B 72 2005 113303
26. A.S. Hamid Appl. Phys. A 97 2009 829
27. J. Robertson, K. Xiong, and S.J. Clark Thin Solid Films 496 2006 1