Elastic and electronic properties of Pbca-BN: First-principles calculations

被引：116

作者：

Fan, Qingyang ^{[1
]}

Wei, Qun ^{[2
]}

Yan, Haiyan ^{[3
]}

Zhang, Meiguang ^{[4
]}

Zhang, Zixia ^{[1
]}

Zhang, Junqin ^{[1
]}

Zhang, Dongyun ^{[5
]}

机构：

[1] Xidian Univ, Sch Microelect, Xian 710071, Peoples R China

[2] Xidian Univ, Sch Phys & Optoelect Engn, Xian 710071, Peoples R China

[3] Baoji Univ Arts & Sci, Coll Chem & Chem Engn, Baoji 721013, Peoples R China

[4] Baoji Univ Arts & Sci, Dept Phys, Baoji 721016, Peoples R China

[5] Harbin Inst Technol, Shenzhen Grad Sch, Sch Mat Sci & Engn, Shenzhen 518055, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 85卷

关键词：

Boron nitride; First-principles calculations; Elastic properties; Electronic structures; BORON-NITRIDE; 1ST PRINCIPLES; CUBIC FORM; CRYSTALS; TRANSFORMATION; CONSTANTS;

D O I：

10.1016/j.commatsci.2013.12.045

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A fully tetrahedrally bonded boron nitride (BN) allotrope with an orthorhombic structure (Pbca-BN, space group: Pbca) was investigated by first-principles calculations. In this work, we have investigated the structural, elastic, electronic properties and elastic anisotropy of Pbca-BN by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the local density approximation (LDA) and the generalized gradient approximation (GGA). From our calculations, we found that Pbca-BN has a bulk modulus of 344 GPa, a shear modulus of 316 GPa, a large Debye temperature 1734 K, a small Possion's ratio 0.14, and the hardness of 60.1 GPa, thereby making it a superhard material with potential technological and industrial applications. Our calculations predict that Pbca-BN is mechanically stable and it is an insulator with wide band gap of 5.399 eV. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：80 / 87

页数：8

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