Quantum chemical approach to cohesive properties of NiO

被引：71

作者：

Doll, K ^{[1
]}

Dolg, M ^{[1
]}

Fulde, P ^{[1
]}

Stoll, H ^{[1
]}

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,D-70550 STUTTGART,GERMANY

来源：

PHYSICAL REVIEW B | 1997年 / 55卷 / 16期

关键词：

TRANSITION-METAL MONOXIDES; CONFIGURATION-INTERACTION CALCULATIONS; DENSITY-FUNCTIONAL THEORY; MONTE-CARLO APPROACH; ELECTRONIC-STRUCTURE; WAVE-FUNCTIONS; GROUND-STATE; CORRELATION-ENERGY; AB-INITIO; IONIZATION-POTENTIALS;

D O I：

10.1103/PhysRevB.55.10282

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We apply ab initio quantum chemical methods to calculate correlation effects on cohesive properties of NiO, thereby extending a recently proposed scheme to transition-metal oxides with partially filled d bands. We obtain good agreement with experiment for the cohesive energy and show that the deviation of the lattice constant at the Hartree-Fock level is mainly due to van der Waals-like interactions. Correlations enhance the stability of the magnetic ground state found at the Hartree-Fock level.

引用

页码：10282 / 10288

页数：7

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