Effects of the vacancy point-defect on the refractive index and equation of state (EOS) of LiF at high pressure: A first principles investigation

被引：8

作者：

He, L. ^{[1
]}

Tang, M. J. ^{[1
]}

Yin, J. ^{[1
]}

Zhou, X. M. ^{[2
]}

Zhu, W. J. ^{[2
]}

Liu, F. S. ^{[3
]}

He, D. W. ^{[4
]}

机构：

[1] Sichuan Normal Univ, Coll Phys & Elect Engn, Chengdu 610068, Peoples R China

[2] CAEP, Natl Key Lab Shock Wave& Detonat Phys, Inst Fluid Phys, Mianyang 621900, Peoples R China

[3] SW Jiaotong Univ, Inst High Pressure Phys, Chengdu 610031, Peoples R China

[4] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2012年 / 407卷 / 04期

基金：

中国国家自然科学基金;

关键词：

First-principles; High-pressure; Vacancy point-defect; Refractive-index; Equation of state; OPTICAL-PROPERTIES; AL2O3;

D O I：

10.1016/j.physb.2011.11.060

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

By the first-principles method, the refractive-index and density of LiF crystal without and with charged Li or F vacancy were calculated within 102 GPa, whose results were used to explore effects of shock-induced vacancy point-defects on its refractive-index and EOS at high pressure. Our data indicate that the calculated refractive-index of a perfect LiF crystal increases more rapidly with increasing pressure than those determined by shock experiments and above similar to 50-60 GPa there is also a similar behavior in density-pressure curve. It is found that Li-1 (+) vacancy-induced decreases in refractive-index and density are supposed to be a possible source causing these differences. Our results support that the vacancy-defect concentrations should increase with increasing shock-pressure. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：694 / 697

页数：4

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