Structural stability and electronic properties of Ba2MIrO6 (M = La, Y) by first principles

Journal of Alloys and Compounds

Volumn 457, Issue 1-2, 2008, Pages 571-577

  Xiang, H P ^a,b   Liu, X J ^b   Hao, X F ^a,b   Meng, J ^a   Wu, Z J ^a  

^a CHANGCHUN INSTITUTE OF APPLIED CHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

Electronic band structure; First principles; Oxide materials

Indexed keywords

BAND STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MAGNETIC MOMENTS;

ELECTRONIC BAND STRUCTURE; FIRST PRINCIPLE CALCULATIONS; MONOCLINIC PHASE; OXIDE MATERIALS;

BARIUM COMPOUNDS;

EID: 42649131759     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2007.03.098     Document Type: Article

References (17)

1. Howard C.J., Kennedy B.J., and Woodward P.M. Acta Cryst. B 59 (2003) 463
2. Thumm I., Treiber U., and Kemmler-Sack S. J Solid State Chem. 35 (1980) 156
3. Ramos E.M., Alvarez I., Sàez-Puche R., Verga M.L., and Pico C. J. Alloys Compd. 225 (1995) 212
4. Wakeshima M., Harada D., and Hinatsu Y. J. Alloys Compd. 287 (1999) 130
5. Fu W.T., and Ijdo D.J.W. J. Alloys Compd. 394 (2005) L5
6. Segall M.D., Lindan P.L.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. J. Phys. Condens. Matter 14 (2002) 2717
7. Chen Z.X., Chen Y., and Jiang Y.S. J. Phys. Chem. B 106 (2002) 9986
8. Xu X.G., Meng X., Wang C.Z., Wu F., and Chen G. J. Phys. Chem. B 108 (2004) 1165
9. Chen D.G., Cheng W.D., Wu D.S., Zhang H., Zhang Y.C., Gong Y.J., and Kan Z.G. J. Solid State Chem. 177 (2004) 3927
10. Islam M.S., Davies R.A., and Gale J.D. Chem. Mater. 15 (2003) 4280
11. Perdew J.P., Burke S., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
12. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
13. Salinas-Sanchez A., Garcia-Muñoz J.L., Rodriguez-Carvajal J., Saez-Puche R., and Martinez J.L. J. Solid State Chem. 100 (1990) 201
14. Rao G.H., Barner K., and Brown I.D. J. Phys. Condens. Matter 10 (1998) L757
15. Brown I.D. Acta Cryst. B 48 (1992) 553
16. Brown I.D., and Altermatt D. Acta Cryst. B 41 (1985) 244
17. I.D. Brown, private communications.