Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures
Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures
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DOI：
10.1007/s00894-013-2021-7
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发表时间：
2013-12-01
影响因子：
2.2
通讯作者：
Bhat, Idris Hamid
中科院分区：
文献类型：
--
作者：
Gupta, Dinesh C.;Bhat, Idris Hamid
采用全势线性缀加平面波方法，在广义梯度近似下，研究了空间群为Fm-3m的稳定岩盐结构（B1相）和空间群为Pm-3m的高压CsCl结构（B2相）中的LuN、LuP、LuAs、LuSb和LuBi的结构、弹性和电子性质. Hubbard-U耦合和自旋轨道耦合被用来正确地预测LuN的半导体带隙。在241、98、56.82、25.2和32.3 GPa压力下，这些材料分别经历了从B1到B2相的一级结构转变。计算的弹性性质表明，鲁碧是韧性的性质。电子结构的计算表明，LuN是半导体在环境条件下的间接带隙为1.55 eV，而其他的Lu-pnictides是金属。观察到LuN在高压下显示金属化。的结构特性，即，平衡晶格常数，体积模量及其压力导数，过渡压力，状态方程，体积塌陷，带隙和弹性模量，显示出良好的协议与现有数据。
The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (B2 phase) with space group Pm-3m. Hubbard-U and spin-orbit coupling were included to predict correctly the semiconducting band gap of LuN. Under compression, these materials undergo first-order structural transitions from B1 to B2 phases at 241, 98, 56.82, 25.2 and 32.3 GPa, respectively. The computed elastic properties show that LuBi is ductile by nature. The electronic structure calculations show that LuN is semiconductor at ambient conditions with an indirect band gap of 1.55 eV while other Lu-pnictides are metallic. It was observed that LuN shows metallization at high pressures. The structural properties, viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, equation of state, volume collapse, band gap and elastic moduli, show good agreement with available data.