First principle study of the effect of pressure on the optical properties of cubic-LaAlO3 compound

被引：14

作者：

Benam, M. R. ^{[1
]}

Abdoshahi, N. ^{[1
]}

Sarmazdeh, M. Majidiyan ^{[1
]}

机构：

[1] Payame Noor Univ, Dept Phys, Tehran, Iran

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 84卷

关键词：

Perovskite LaAlO3; Density functional theory; Optical properties; Pressure; POWDER DIFFRACTION; AMORPHOUS LAALO3; PHASE-TRANSITION; CUBIC PHASE; FILMS;

D O I：

10.1016/j.commatsci.2013.12.034

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this paper, some optical properties of cubic-LaAlO3 have been calculated at various pressures. These properties are dielectric function, energy loss function, optical conductivity and refractive index. In our calculation we have used density function theory (DFT) and generalized gradient approximation (GGA). The results showed that with increasing pressure the dielectric function and static refraction index are decreased at low energies. The analysis of energy loss function in terms of pressure confirmed that below 41.1 GPa, the plasmon energy is increased and then decreased. Furthermore, with increasing pressure the optical band gap was increased and reached to 5.91 eV. (C) 2013 Elsevier B. V. All rights reserved.

引用

页码：360 / 364

页数：5

共 27 条

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