FIRST-PRINCIPLES STUDY OF THE STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF MgSiO3 AT HIGH PRESSURE

被引：2
|
作者：
Li, Yanling [1 ,2 ,3 ]
Zeng, Zhi [1 ]
机构：
[1] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China
[2] Xuzhou Normal Univ, Dept Phys, Xuzhou 221116, Peoples R China
[3] Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS C | 2009年 / 20卷 / 07期
基金：
美国国家科学基金会;
关键词：
First-principles; equation of states; optical property; phase transition pressure; POST-PEROVSKITE PHASE; EARTHS MANTLE; TRANSITION; STABILITY;
D O I：
10.1142/S0129183109014242
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
The high-pressure behavior of perovskite (MgSiO3) is studied based on density functional simulations within generalized gradient approximation (GGA). All calculations are performed by using the linear augmented plane waves plus local orbital (LAPW+lo) method to solve the scalar-relativistic Kohn-Sham equations. The static calculations predict a perovskite (pnma phase) - post-perovskite (Cmcm phase) transition occurring at 86 gigapascals (GPa). The similar bulk modulus values, differing only 3 GPa, are given by using three kinds of equation of states. The electronic structure and optical properties of MgSiO3 at phase transition pressure are also discussed.
引用
收藏
页码：1093 / 1101
页数：9
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