AB-INITIO STUDY OF MNO AND NIO

Article

关键词: TRANSITION-METAL MONOXIDES;    EXTENDED BASIS SET;    HARTREE-FOCK;    ELECTRONIC-STRUCTURE;    BAND THEORY;    ELASTIC-CONSTANTS;    MOTT INSULATORS;    OXIDE;    PHOTOEMISSION;    BEHAVIOR;   

DOI  :  10.1103/PhysRevB.50.5041

来源: SCIE

【 摘 要 】

The ground-state electronic structure of NiO and MnO has been calculated within the Hartree-Fock approximation using local Gaussian basis sets. For both, a qualitatively correct ground-state electronic structure is obtained in which the wide-band-gap insulating character of these materials is seen to be a result of large on-site Coulomb interactions. The materials are correctly predicted to be antiferromagnetic with the AF2 structure. The relative energy differences between various magnetic structures are consistent with the ratio of the Neel temperatures. The structural, elastic, and vibrational properties are in reasonable agreement with available experimental data.

【 授权许可】

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