First principles study of structural, electronic and elastic properties of lutatium mono-pnictides

被引：19

作者：

Pagare, Gitanjali ^{[1
]}

Chouhan, Sunil Singh ^{[1
]}

Soni, Pooja ^{[1
]}

Sanyal, S. P. ^{[2
]}

Rajagopalan, M. ^{[3
]}

机构：

[1] Govt MLB Girls PG Coll, Dept Phys, Bhopal 462002, India

[2] Barkatullah Univ, Dept Phys, Bhopal 462026, India

[3] Anna Univ, Ctr Crystal Growth, Madras 600025, Tamil Nadu, India

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2010年 / 50卷 / 02期

关键词：

Phase transition; Density functional theory; Band structure; Bulk moduli; Mono-pnictides; Lattice constant; RARE-EARTH; PHASE-TRANSITIONS; PRESSURE; CHALCOGENIDES; LANTHANIDE; BEHAVIOR; LASB;

D O I：

10.1016/j.commatsci.2010.09.016

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：538 / 544

页数：7

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