Electronic and Optical Properties of RESn3 (RE= Pr & Nd) Intermetallics: A First Principles Study

被引：0

作者：

Pagare, G. ^{[1
]}

Abraham, Jisha A. ^{[1
,2
]}

Sanyal, S. P. ^{[3
]}

机构：

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

[2] Natl Def Acad, Dept Phys, Pune 411023, Maharashtra, India

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

来源：

PROCEEDINGS OF THE 59TH DAE SOLID STATE PHYSICS SYMPOSIUM 2014 (SOLID STATE PHYSICS) | 2015年 / 1665卷

关键词：

Density functional theory; Intermetallic compounds; Density of states;

D O I：

10.1063/1.4917988

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

A theoretical study of structural, electronic and optical properties of RESn3 (RE = Pr & Nd) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a(0)), bulk modulus (B) and its pressure derivative (B') are calculated and the calculated lattice parameters show well agreement with the experimental results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. The linear optical response of these compounds are also studied and the higher value of static dielectric constant shows the possibility to use them as good dielectric materials.

引用

页数：3

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