Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock calculations

被引：53

作者：

Mackrodt, WC

Harrison, NM

Saunders, VR

Allan, NL

Towler, MD

机构：

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

[2] UNIV BRISTOL,SCH CHEM,BRISTOL BS8 1TS,AVON,ENGLAND

[3] UNIV TURIN,DEPT CIFM,THEORET CHEM GRP,I-10125 TURIN,ITALY

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 250卷 / 01期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/0009-2614(95)01415-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

First-principles periodic Hartree-Fock calculations of the ground state electron distribution and empty oxygen p states in Li0.125Ni0.875O and Li0.25Ni0.75O an reported which provide direct evidence of oxygen p holes in Li-doped NiO. Calculated changes in the densities of empty oxygen p states are in good agreement with oxygen K-edge spectra. The empty states of the Li-doped materials provide a theoretical value of the band gap in NiO which, unlike previous estimates, is reasonably close to the observed value of 3.7 eV.

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页码：66 / 70

页数：5

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