Elastic and electronic properties of Pbca-BN: First-principles calculations
Elastic and electronic properties of Pbca-BN: First-principles calculations
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Pbca-BN 的弹性和电子特性：第一性原理计算
DOI：
10.1016/j.commatsci.2013.12.045
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发表时间：
2014-04-01
影响因子：
3.3
通讯作者：
Zhang, Dongyun
中科院分区：
文献类型：
--
作者：
Fan, Qingyang;Wei, Qun;Zhang, Dongyun
采用第一性原理计算方法研究了具有正交晶系结构的全四面体氮化硼（BN）同素异形体（Pbca-BN，空间群：Pbca）。本文采用密度泛函理论方法，在局域密度近似（LDA）和广义梯度近似（GGA）的框架下，采用超软赝势方法研究了Pbca-BN的结构、弹性、电子性质和弹性各向异性。从我们的计算中，我们发现Pbca-BN具有344 GPa的体积模量，316 GPa的剪切模量，大的德拜温度1734 K，小的泊松比0.14，和60.1 GPa的硬度，从而使其成为具有潜在的技术和工业应用的超硬材料。我们的计算预测，Pbca-BN是机械稳定的，它是一个绝缘体，具有5.399 eV的宽带隙。(C)2013 Elsevier B. V.保留所有权利。
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.