Elastic, electronic and optical properties of cubic Mg2C under hydrostatic pressure: Modified Becke-Johnson calculations

被引：9

作者：

Jalilian, Jaafar ^{[1
]}

Naseri, Mosayeb ^{[2
]}

机构：

[1] Islamic Azad Univ, Kermanshah Branch, Young Researchers & Elite Club, POB 67149-67346, Kermanshah, Iran

[2] Islamic Azad Univ, Kermanshah Branch, Dept Phys, Kermanshah, Iran

来源：

OPTIK | 2017年 / 136卷

关键词：

Mg2C crystal; Hydrostatic pressure; Optical absorption; Indirect gap; Density functional theory; CRYSTAL-STRUCTURE;

D O I：

10.1016/j.ijleo.2017.02.036

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Using first principles calculations, structural, electronic, elastic and optical properties of Mg2C crystal have been studied in the cubic phase. Elastic results presented a brittle manner for this compound. Modified Becke Johnson correction on electronic calculations is performed to gain the correct results, and the exerting hydrostatic pressure causes to increasing energy gap as the gap direction remains from Gamma to X in considered ranges of pressure. Also, the optical spectra have a blue shift to higher energies by exerting pressure. The obtained results exhibit that electronic and optical properties of Mg2C crystal can be tuned by applying hydrostatic pressure. (C) 2017 Elsevier GmbH. All rights reserved.

引用

页码：411 / 420

页数：10

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