Correlation effects in the electronic and structural properties of Cr2AlC

被引：47

作者：

Ramzan, M. ^{[1
]}

Lebegue, S. ^{[2
]}

Ahuja, R. ^{[1
,3
]}

机构：

[1] Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, S-75120 Uppsala, Sweden

[2] Nancy Univ, Inst Jean Barriol, Lab Cristallog Resonance Magnet & Modelisat, CRM2,UMR CNRS 7036, F-54506 Vandoeuvre Les Nancy, France

[3] Royal Inst Technol KTH, Dept Mat & Engn, S-10044 Stockholm, Sweden

来源：

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS | 2011年 / 5卷 / 03期

关键词：

MAX phases; ab-initio calculations; GGA plus U; correlations; AUGMENTED-WAVE METHOD; ELASTIC PROPERTIES; POLYCRYSTALLINE TI2ALC; MAX PHASES; THIN-FILMS; DEGREES-C; COMPRESSION; OXIDATION; NB4ALC3; TA;

D O I：

10.1002/pssr.201004508

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this Letter, we present the electronic and structural properties calculated by first principles GGA and GGA+U calculations of Cr2AlC, a member of the MAX phases family of compounds. While GGA fails to obtain a correct description, the GGA+U method successfully reproduces the experimental equilibrium volume and bulk modulus values of Cr2AlC, and predict it to be a ferromagnet. Therefore, correlation effects are crucial for the correct description of Cr2AlC, provided that a suitable value of U is chosen. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：122 / 124

页数：3

共 32 条

[1] Ab initio study of the bonding and elastic properties of Ti2CdC [J].