Investigations of the oxidation states and spin distributions in Ca3Co2O6 and Ca3CoRhO6 by spin-polarized electronic band structure calculations

Solid State Communications

Volumn 125, Issue 7-8, 2003, Pages 413-417

  Whangbo, M H ^a   Dai, D ^a   Koo, H J ^a   Jobic, S ^b  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

^b INSTITUT DES MATÉRIAUX JEAN ROUXEL   (France)

Author keywords

A. Magnetically ordered materials; D. Electronic band structure; D. Electronic states (localized)

Indexed keywords

ATOMIC PHYSICS; BAND STRUCTURE; CHEMICAL BONDS; ELECTRONIC STRUCTURE; MAGNETIC MOMENTS; OXIDATION; POSITIVE IONS;

SPIN DISTRIBUTIONS;

CALCIUM COMPOUNDS;

EID: 0037304864     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0038-1098(02)00872-4     Document Type: Article

References (20)

1. Fjellvåg H., Gulbrandsen E., Aasland S., Olsen A., Hauback B. J. Solid State Chem. 124:1996;190.
2. Aasland S., Fjellvåg H., Hauback B. Solid State Commun. 101:1997;187.
3. Kageyama H., Yoshimura K., Kosuge K., Mitamura H., Goto T. J. Phys. Soc. Jpn. 66:1997;1607.
4. Kageyama H., Yoshimura K., Kosuge K., Azuma M., Takano M., Mitamura H., Goto T. J. Phys. Soc. Jpn. 66:1997;3996.
5. Kageyama H., Yoshimura K., Kosuge K., Xu X., Kawano S. J. Phys. Soc. Jpn. 67:1998;357.
6. Maignan A., Michel C., Masset A.C., Martin C., Raveau B. Eur. Phys. J. B. 15:2000;657.
7. Martínez B., Laukhin V., Hernando M., Fontcuberta J., Parras M., González-Calbet J.M. Phys. Rev. B. 64:2001;12417.
8. Hernando M., Martínez B., Laukhin V., Fontcuberta J., Parras M., González-Calbet J.M. J. Magn. Magn. Mater. 242-245:2002;757.
9. Raquet B., Baibich M.N., Broto J.M., Rakoto H., Lambert S., Maignan A. Phys. Rev. B. 65:2002;104442.
10. Niitaka S., Kageyama H., Kato M., Yoshimura K., Kosuge K. J. Solid State Chem. 146:1999;137.
11. Niitaka S., Kageyama H., Yoshimura K., Kosuge K., Kawano S., Aso N., Mitsuda A., Mitamura H., Goto T. J. Phys. Soc. Jpn. 70:2001;1222.
12. Niitaka S., Yoshimura K., Kosuge K., Nishi M., Kakurai K. Phys. Rev. Lett. 87:2001;177202.
13. Niitaka S., Yoshimura K., Kosuge K., Mitsuda A., Mitamura H., Goto T. J. Phys. Chem. 63:2002;999.
14. Sampathkumaran E.V., Niazi A. Phys. Rev. B. 65:2002;180401.
15. Darriet J., Subramanian M.A. J. Mater. Chem. 5:1995;543.
16. Gourdon O., Petricek V., Dusek M., Bezdicka P., Durovic S., Gyepesova D., Evain M. Acta Crystallogr., Sect. B. 55:1999;841.
17. Evain M., Boucher F., Gourdon O., Petricek V., Dusek M., Bezdicka P. Chem. Mater. 10:1998;3068.
18. P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, An Augmented Plane Wave+Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria), 2001. ISBN 3-9501031-1-2. See also: http://www.wien2k.at/
19. Perdew J.P., Burke S., Ernzerhof M. Phys. Rev. Lett. 77:1996;3865.
20. Whangbo M.-H., Koo H.-J., Dai D., Villesuzanne A. J. Solid State Chem. 165:2002;345.