Electronic and magnetic behavior of transition metal-doped cubic gallium nitride: first-principles calculations

被引：11

作者：

Espitia R, Miguel J. ^{[1
]}

Salcedo Parra, Octavio ^{[2
,3
]}

Ortega Lopez, Cesar ^{[4
]}

机构：

[1] Univ Dist Francisco Jose de Caldas, Grp GEFEM, Bogota, Colombia

[2] Univ Dist Francisco Jose de Caldas, Intelligent Internet Grp, Bogota, Colombia

[3] Univ Nacl Colombia, Dept Ingn Sistemas & Ind, Bogota, Colombia

[4] Univ Cordoba, Grp Avanzado Mat & Sistemas Complejos GAMASCO, Monteria, Colombia

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2018年 / 451卷

关键词：

DFT; Half-metallic; Electronic and magnetic properties; ROOM-TEMPERATURE FERROMAGNETISM; GAN; MN; FILMS; WELL;

D O I：

10.1016/j.jmmm.2017.11.070

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations within the framework of density functional theory were used to investigate the electronic and magnetic properties of the Ga0.9375Ti0.0625N, Ga0.9375V0.0625N, and Ga0.9375Cr0.0625N compounds in the zincblende structure, employing the pseudopotential method. The calculated band structures and density of states reveal that the three compounds exhibit a half-metallic behavior and suggest a 100% polarization of the conduction carriers. We found a net magnetic moment of 1.0, 2.0, and 3.0 mu(beta) per supercell, respectively. The results suggest that the compounds may be good diluted magnetic semiconductors for potential applications in spintronics. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：295 / 299

页数：5

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