First principles calculations of magnetic, electronic and optical properties of (Mn-Fe) co-doped SrTiO3

被引：18

作者：

Shen, T. ^{[1
,2
]}

Hu, C. ^{[2
]}

Dai, H. L. ^{[2
]}

Yang, W. L. ^{[2
]}

Liu, H. C. ^{[3
]}

Tan, C. L. ^{[2
]}

Wei, X. L. ^{[1
]}

机构：

[1] Harbin Univ Sci & Technol, Minist Educ, Key Lab Engn Dielect & Its Applicat, Harbin 150080, Peoples R China

[2] Harbin Univ Sci & Technol, Coll Appl Sci, Harbin 150080, Peoples R China

[3] Harbin Inst Technol, Sch Elect Engn & Automat, Harbin 150001, Peoples R China

来源：

OPTIK | 2016年 / 127卷 / 05期

基金：

中国国家自然科学基金;

关键词：

First principle; Optical properties; Electronic structure; Diluted magnetic semiconductor; THIN-FILMS; AB-INITIO; 1ST-PRINCIPLES; FERROMAGNETISM; SEMICONDUCTORS; BATIO3; METAL;

D O I：

10.1016/j.ijleo.2015.12.028

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We report the electronic, magnetic, and optical properties of Fe-Mn co-doped SrTiO3 using density functional theory within generalized gradient approximation. The co-doping system shows a ferrimagnetic behavior. The magnetic moments of Fe and Mn atoms are reduced by the hybridization between the O atoms and metal atoms. A half-metallic characteristic is shown in the doped system. In order to investigate the influence of the co-doping on the optical properties of SrTiO3, the extinction coefficient k(omega) and refractive index n(omega) are calculated. (C) 2015 Elsevier GmbH. All rights reserved.

引用

页码：3055 / 3058

页数：4

共 27 条

[1] First principles study of structural, elastic, electronic and optical properties of the cubic perovskite BaHfO3 [J].

Bouhemadou, A. ;

Djabi, F. ;

Khenata, R. .

PHYSICS LETTERS A, 2008, 372 (24) :4527-4531

[2] OPTICAL PROPERTIES AND BAND STRUCTURE OF SRTIO3 AND BATIO3 [J].

CARDONA, M .

PHYSICAL REVIEW, 1965, 140 (2A) :A651-&

[3] Zener model description of ferromagnetism in zinc-blende magnetic semiconductors [J].

Dietl, T ;

Ohno, H ;

Matsukura, F ;

Cibert, J ;

Ferrand, D .

SCIENCE, 2000, 287 (5455) :1019-1022

[4] Sol-gel derived Zn1-xFexS diluted magnetic semiconductor thin films: Compositional dependent room or above room temperature ferromagnetism [J].

Goktas, A. .

APPLIED SURFACE SCIENCE, 2015, 340 :151-159

[5] Interstitial and substitutional zirconium in SrTiO3 [J].

Jaffe, John E. ;

Van Ginhoven, Renee M. ;

Jiang, Weilin .

COMPUTATIONAL MATERIALS SCIENCE, 2012, 53 (01) :153-157

[6] Synthesis and Magnetic Properties of Single-Crystalline Mn/Fe-Doped and Co-doped ZnS Nanowires and Nanobelts [J].

Kang, Taejoon ;

Sung, Joonho ;

Shim, Wooyoung ;

Moon, Heesung ;

Cho, Jaehun ;

Jo, Younghun ;

Lee, Wooyoung ;

Kim, Bongsoo .

JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (14) :5352-5357

[7] Photocatalytic activities of noble metal ion doped SrTiO3 under visible light irradiation [J].

Konta, R ;

Ishii, T ;

Kato, H ;

Kudo, A .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (26) :8992-8995

[8] A simple microwave-assisted combustion synthesis and structural, optical and magnetic characterization of ZnO nanoplatelets [J].

Koseoglu, Yuksel .

CERAMICS INTERNATIONAL, 2014, 40 (03) :4673-4679

[9] First-principles studies of interlayer exchange coupling in (Ga, Mn)N-based diluted magnetic semiconductor multilayers [J].

Luo, Min ;

Li, Hai Yin .

OPTIK, 2015, 126 (9-10) :903-906

[10]

MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI [10.1103/PhysRevB.13.5188, 10.1103/PhysRevB.16.1746]

← 1 2 3 →