First principles study of structural, electronic and elastic properties of lutatium mono-pnictides
First principles study of structural, electronic and elastic properties of lutatium mono-pnictides
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DOI：
10.1016/j.commatsci.2010.09.016
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发表时间：
2010-12-01
影响因子：
3.3
通讯作者：
Rajagopalan, M.
中科院分区：
文献类型：
--
作者：
Pagare, Gitanjali;Chouhan, Sunil Singh;Rajagopalan, M.
利用广义梯度近似下的密度泛函理论，研究了两种镥单粒子（LuAs和LuSb）的结构、电子、弹性和热性能。计算结果表明，在56.7和25.2 GPa时，NaCl - (B-1)结构向CsCl - (B-2)结构转变，体积崩塌率分别为3%和5%。给出了晶格常数（a(0)）、体模量(B)和体模量的压力导数（B’）等结构参数。计算的能带结构表明，这些化合物的B-1和B-2相是金属相。我们计算了这些化合物的二阶弹性常数。我们还比较了三种镧系元素的基态（a(0)和B）和高压相变（P-t）性质。(C) 2010 Elsevier B.V.版权所有
The structural, electronic, elastic and thermal properties of two lutatium mono-pnictides (LuAs and LuSb) have been studied using the density functional theory within the generalized gradient approximation. The calculations indicate that there is a structural phase transition from their ambient NaCl - (B-1) to CsCl - (B-2) structure at 56.7 and 25.2 GPa along with the volume collapse percentage of 3% and 5%, respectively. Structural parameters like lattice constant (a(0)), bulk modulus (B) and pressure derivative of the bulk modulus (B') are presented. The calculated band structures indicate that B-1 and B-2 phase of these compounds are metallic. We have calculated the second order elastic constants for these compounds. We also compare the ground state (a(0), and B) and high pressure phase transition (P-t) properties for three members of lanthanide series. (C) 2010 Elsevier B.V. All rights reserved.