Ab Initio Study of Electronic Structure, Elastic and Transport Properties of Fluoroperovskite LiBeF3

被引：34

作者：

Benmhidi, H. ^{[1
]}

Rached, H. ^{[1
,2
]}

Rached, D. ^{[1
]}

Benkabou, M. ^{[1
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Fac Sci Exactes, Lab Mat Magnet, Sidi Bel Abbes 22000, Algeria

[2] Univ Hassiba BenBouali Chlef, Fac Sci Exactes & Informat, Dept Phys, Chlef 02000, Algeria

来源：

JOURNAL OF ELECTRONIC MATERIALS | 2017年 / 46卷 / 04期

关键词：

Fluoroperovskite; ab initio method; electronic structure; transport properties; 1ST-PRINCIPLES CALCULATIONS; SINGLE-CRYSTAL; CONSTANTS; GAS;

D O I：

10.1007/s11664-016-5159-0

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The aim of this work is to investigate the electronic, mechanical, and transport properties of the fluoroperovskite compound LiBeF3 by first-principles calculations using the full-potential linear muffin-tin orbital method based on density functional theory within the local density approximation. The independent elastic constants and related mechanical properties including the bulk modulus (B), shear modulus (G), Young's modulus (E), and Poisson's ratio (nu) have been studied, yielding the elastic moduli, shear wave velocities, and Debye temperature. According to the electronic properties, this compound is an indirect-bandgap material, in good agreement with available theoretical data. The electron effective mass, hole effective mass, and energy bandgaps with their volume and pressure dependence are investigated for the first time.

引用

页码：2205 / 2210

页数：6

共 42 条

[1] A SIMPLIFIED METHOD FOR CALCULATING DEBYE TEMPERATURE FROM ELASTIC CONSTANTS [J].