Effect of Cr substitution on the electronic structure of CuAl1-xCrxO2

被引：127

作者：

Scanlon, David O. ^{[1
]}

Walsh, Aron ^{[1
]}

Morgan, Benjamin J. ^{[1
]}

Watson, Graeme W. ^{[1
]}

Payne, David J. ^{[2
]}

Egdell, Russell G. ^{[2
]}

机构：

[1] Univ Dublin Trinity Coll, Sch Chem, Dublin 2, Ireland

[2] Univ Oxford, Inorgan Chem Lab, Dept Chem, Oxford OX1 3QR, England

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 03期

基金：

爱尔兰科学基金会; 英国工程与自然科学研究理事会;

关键词：

aluminium compounds; chromium; copper compounds; density functional theory; doping; electronic density of states; oxidation; strongly correlated electron systems; valence bands; X-ray photoelectron spectra; CRYSTAL-STRUCTURE; THIN-FILMS; TRANSPARENT; OXIDE; 1ST-PRINCIPLES; SEMICONDUCTORS; CUGAO2; CUINO2; CUALO2;

D O I：

10.1103/PhysRevB.79.035101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The geometries and electronic structures of CuAl1-xCrxO2 have been investigated using density-functional theory with on-site corrections for strongly correlated systems (GGA+U) for x=0,1/2,1. Al is found to be well described within the ionic model, with a valence charge corresponding to a +3 oxidation state. Substituting Cr for Al is predicted to increase the density of states at the top of the valence band, in agreement with experimental x-ray photoemission spectroscopy data. Analysis of atom-projected densities of states and valence charges suggests that this is due to increased covalency between Cr and O; the valence charge for O in the Cu-O-(Al,Cr) subunits changes from -1.74 to similar to-1.25 when Cr replaces Al. This produces an indirect oxygen-mediated change to the Cu d states.

引用

页数：7

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