AB-INITIO STUDY OF MNO AND NIO

被引：430

作者：

TOWLER, MD

ALLAN, NL

HARRISON, NM

SAUNDERS, VR

MACKRODT, WC

APRA, E

机构：

[1] SERC, DARESBURY LAB, WARRINGTON WA4 4AD, CHESHIRE, ENGLAND

[2] UNIV OXFORD, DEPT THEORET CHEM, OXFORD OX1 3UB, ENGLAND

[3] UNIV TURIN, DEPT INORGAN PHYS & MAT CHEM, I-10125 TURIN, ITALY

来源：

PHYSICAL REVIEW B | 1994年 / 50卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.50.5041

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页码：5041 / 5054

页数：14

共 70 条

[21] ABINITIO HARTREE-FOCK EXTENDED BASIS SET CALCULATION OF THE ELECTRONIC-STRUCTURE OF CRYSTALLINE LITHIUM-OXIDE [J].