A DFT Based Study of Structural, Electronic and Elastic Properties of PrPb3 Intermetallic Compound

被引：0
|
作者：
Pagare, Gitanjali [1 ]
Abraham, Jisha Annie [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：
ADVANCED SCIENCE LETTERS | 2015年 / 21卷 / 09期
关键词：
Density Functional Theory; Intermetallic Compounds; Ferromagnetic; HIGH-PRESSURE; MAGNETIC-PROPERTIES; FIELDS;
D O I：
10.1166/asl.2015.6346
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
The ground state structural, electronic and elastic properties of rare earth intermetallic compound PrPb3 have been investigated using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. Our calculated ground state properties such as lattice constant (a(0)) are in good agreement with the experimental results. We first time predict the elastic constants for the compound. From the energy dispersion curves, the studied compound is found to be metallic. PrPb3 is found to be ductile in accordance with the Pugh's criteria and Cauchy's pressure.
引用
收藏
页码：2868 / 2870
页数：3
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