Hybrid density functional study of structural, bonding, and electronic properties of the manganite series La1-xCaxMnO3 (x=0, 1/4, 1)

被引：11

作者：

Korotana, R. ^{[1
]}

Mallia, G. ^{[1
]}

Gercsi, Z. ^{[2
]}

Liborio, L. ^{[1
]}

Harrison, N. M. ^{[1
,3
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Thomas Young Ctr, Dept Chem, London SW7 2AZ, England

[2] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, Dept Phys, London SW7 2AZ, England

[3] STFC Daresbury Lab, Warrington WA4 4AD, Cheshire, England

来源：

PHYSICAL REVIEW B | 2014年 / 89卷 / 20期

基金：

英国工程与自然科学研究理事会;

关键词：

MAGNETIC ENTROPY CHANGE; DOUBLE EXCHANGE; PEROVSKITE; TRANSPORT; MAGNETORESISTANCE; DISTORTIONS; CAMNO3; LAMNO3; SUPERCONDUCTIVITY; NONSTOICHIOMETRY;

D O I：

10.1103/PhysRevB.89.205110

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Hybrid-exchange density functional theory calculations are carried out to determine the effects of Lambda-site doping on the electronic and magnetic properties of the manganite series La1-xCaxMnO3. This study focuses on the ground state of an ordered Ca occupancy in a periodic structure. It is shown that the hybrid-exchange functional, Becke three-parameter Lee-Yang-Parr (B3LYP), provides an accurate and consistent description of the electronic structure for LaMnO3, CaMnO3, and La0.75Ca0.25MnO3. We have quantified the relevant structural, magnetic, and electronic energy contributions to the stability of the doped compound. An insight into the exchange coupling mechanism for the low hole density region of the phase diagram, where a polaron (anti-Jahn-Teller) forms, is also provided. This study completes a microscopic description of the lightly doped insulator with an antiferromagnetic-to-ferromagnetic and metal-to-insulator transition.

引用

页数：10

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