Electronic and thermal properties of B2-type AIRE intermetallic compounds: A first principles study

被引：10

作者：

Pagare, Gitanjali ^{[1
]}

Srivastava, Vipul ^{[2
]}

Sanyal, Sankar P. ^{[3
]}

Rajagopalan, M. ^{[4
]}

机构：

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

[2] NRI Inst Res & Technol, Dept Phys, Bhopal 462023, India

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

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

来源：

PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 03期

关键词：

Intermetallics; Thermal properties; Ab-initio calculation; Electronic structure; THERMODYNAMIC PROPERTIES; BAND THEORY; RE; 1ST-PRINCIPLES; METALS; CE; HO; SC; ER;

D O I：

10.1016/j.physb.2010.11.010

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The ground state electronic structure and thermal properties of B-2-type intermetallic compounds AIRE (RE: Pm, Sm, Eu, Tb, Gd and Dy) have been studied using a self-consistent tight-binding linear muffin-tin orbital (TB-LMTO) method at ambient as well as at high pressure. These compounds show metallic behavior under ambient condition. The band structure, total energy, density of states and ground state properties like lattice parameter, bulk modulus are calculated in the present work. The Debye-Gruneisen model is used to calculate the Debye temperature and the Gruneisen constant. The calculated results are in good agreement with the reported experimental and other theoretical results. The variation in the Debye temperature with pressure has also been reported. We present a detailed analysis of the role of f electrons of RE in the AIRE system. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：449 / 455

页数：7

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