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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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DOI

10.1016/0014-4835(75)90167-0

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0948-5023

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Electronic ductile phase transition and mechanic

Authors: Dinesh C Gupta Idris Hamid Bhat
Publish Date: 2013/10/26
Volume: 19, Issue: 12, Pages: 5343-5354
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Abstract

The structural elastic and electronic properties of lutatiumpnictides LuN LuP LuAs LuSb and LuBi were analyzed by using fullpotential linearized augmented plane wave within generalized gradient approximation in the stable rocksalt structure B1 phase with space group Fm3m and highpressure CsCl structure B2 phase with space group Pm3m HubbardU and spinorbit coupling were included to predict correctly the semiconducting band gap of LuN Under compression these materials undergo firstorder structural transitions from B1 to B2 phases at 241 98 5682 252 and 323 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 155 eV while other Lupnictides 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

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