Nature of the hole states in Li-doped NiO

被引：44

作者：

Chen, Hungru ^{[1
]}

Harding, John H. ^{[1
]}

机构：

[1] Univ Sheffield, Dept Mat Sci & Engn, Sheffield S1 3JD, S Yorkshire, England

来源：

PHYSICAL REVIEW B | 2012年 / 85卷 / 11期

基金：

英国工程与自然科学研究理事会;

关键词：

TRANSITION-METAL OXIDES; MAGNETIC-BEHAVIOR; PHOTOEMISSION; ABSORPTION; LIXNI1-XO; ELECTRON; LINIO2; ORIGIN;

D O I：

10.1103/PhysRevB.85.115127

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have performed density functional calculations on Li0.125Ni0.875O using both the HSE06 hybrid functional and the density functional theory (DFT) + U method. Contrary to previous calculations, both methods show that the system is better described with the hole localized on the nickel ion (which is thus formally Ni3+) rather than in the oxygen valence band. We discuss the experimental results in the light of this finding and show that it is consistent with the available data.

引用

页数：5

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