Structural and electronic properties of V-doped cubic BN: A density functional theory study

被引：9

作者：

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

Diaz, John H. F. ^{[1
]}

Rodriguez Martinez, Jairo Arbey ^{[2
]}

机构：

[1] Univ Distrital Francisco Jose De Caldas, Grp GEFEM, Bogota, Colombia

[2] Univ Nacl Colombia, Grp GEMA, Bogota, Colombia

来源：

SOLID STATE COMMUNICATIONS | 2016年 / 244卷

关键词：

DFT; Half-metallic; Structural and electronic properties; HEXAGONAL BORON-NITRIDE; H-BN; THERMAL-CONDUCTIVITY; MAGNETIC-PROPERTIES; ELASTIC PROPERTIES; SINGLE-CRYSTAL; 1ST PRINCIPLES; PRESSURE; COMPOSITES; TRANSITION;

D O I：

10.1016/j.ssc.2016.06.014

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural, electronic, and magnetic properties of c-BN compound doped with V atoms were calculated by means of the pseudopotential method, employed exactly as implemented in computational Quantum ESPRESSO code. For the description of the electron-electron interaction, generalized gradient approximation (GGA) was used. A half-metallic behavior is predicted for the concentrations B0.9378V0.0625N and B0.875V0.125N, because of the fact that the majority spins are metallic and the minority spins are semiconducting. We found magnetic moments of 2.0 and 4.0 lip per supercell, respectively. The main contribution to the magnetic moment comes from the V atom, with local moments of 1.61 mu beta/V-atom. These compounds are good candidates for potential applications in spintronics and as spin injectors. (C) 2016 Elsevier Ltd. All rights reserved.

引用

页码：23 / 27

页数：5

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