Electronic structure and magnetic properties of the perovskite cerium manganese oxide from ab initio calculations

被引：31

作者：

Berri, Saadi ^{[1
,2
]}

Maouche, Djamel ^{[1
]}

Ibrir, Miloud ^{[2
]}

Bakri, Badis ^{[2
]}

机构：

[1] Univ Setif, Lab Dev New Mat & Their Characterizat, Setif, Algeria

[2] Univ Msila, Fac Sci, Dept Phys, Msila, Algeria

来源：

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING | 2014年 / 26卷

关键词：

Magnetic materials; Ab initio calculations; Spintronic; GENERALIZED GRADIENT APPROXIMATION; TRANSPORT-PROPERTIES; DIRECT DECOMPOSITION; OPTICAL-PROPERTIES; HALF; 1ST-PRINCIPLES; TRANSITION; TEMPERATURE; EXCHANGE; PHASE;

D O I：

10.1016/j.mssp.2014.04.027

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

We have performed first-principle calculations of the structural, electronic and magnetic properties of cerium manganese oxide (CeMnO)(3), using full-potential linearized augmented plane-wave (FP-LAPW) scheme within GGA and GGA+U approaches. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Also, we have presented our results of the band structure and the density of states. The results show a half-metallic ferromagnetic ground state for CeMnO3 in GGA+U treatment, whereas semi-metallic ferromagnetic character is observed in GGA. The results obtained, make the cubic CeMnO3 a candidate material for future spintronic application. (C) 2014 Elsevier Ltd. All rights reserved.

引用

页码：199 / 204

页数：6

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