Electronic and magnetic structure of La0.875Sr0.125MnO3 calculated by means of hybrid density-functional theory

被引：26

作者：

Piskunov, Sergei

Spohr, Eckhard

Jacob, Timo

Kotomin, Eugene A.

Ellis, Donald E.

机构：

[1] Forschungszentrum Julich, IEF 3, D-52425 Julich, Germany

[2] Latvian State Univ, Inst Solid State Phys, LV-1063 Riga, Latvia

[3] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[4] Joint Res Ctr, European Commiss Inst Transuranium Elements, D-76125 Karlsruhe, Germany

[5] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA

来源：

PHYSICAL REVIEW B | 2007年 / 76卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.76.012410

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present the results of ab initio calculations on magnetic and electronic structures of La1-xSrxMnO3 at low doping, x=1/8. Using the B3LYP hybrid exchange-correlation functional within the framework of density-functional theory, we predict a ferromagnetic ground state for La0.875Sr0.125MnO3 in both the low-temperature orthorhombic and the high-temperature pseudocubic phases. This is in contrast to its parent compound LaMnO3, for which we find in agreement with experiment the layered antiferromagnetic state to be the most stable one. The calculated density of states and bond population analysis suggest a tendency of formation of half-metallic spin states in the band gap of both structures.

引用

页数：4

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