Magnetic structure and orbital ordering in tetragonal and monoclinic KCrF3 from first-principles calculations
Data(s) |
2008
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Resumo |
KCrF3 has been systematically investigated by using the full-potential linearized augmented plane wave plus local orbital method within the generalized gradient approximation and the local spin density approximation plus the on-site Coulomb repulsion approach. The total energies for ferromagnetic and three different antiferromagnetic configurations are calculated in the high-temperature tetragonal and low-temperature monoclinic phases, respectively. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
Xu YH;Hao XF;Lv MF;Wu ZJ;Zhou DF;Meng J.Magnetic structure and orbital ordering in tetragonal and monoclinic KCrF3 from first-principles calculations,JOURNAL OF CHEMICAL PHYSICS ,2008,128(16):文献编号:164721 |
Palavras-Chave | #X-RAY-SCATTERING #DOUBLE-EXCHANGE FERROMAGNET #TRANSITION-METAL COMPOUNDS #JAHN-TELLER DISTORTION #ELECTRONIC-STRUCTURE #PEROVSKITE #SPECTRA #CHARGE #LAMNO3 |
Tipo |
期刊论文 |