First-principles study of liquid and amorphous Sb2Te3

被引：92
作者：
Caravati, S. [1 ]
Bernasconi, M. [2 ,3 ]
Parrinello, M. [1 ]
机构：
[1] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland
[2] Univ Milano Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy
[3] Univ Milano Bicocca, CNISM, I-20125 Milan, Italy
来源：
PHYSICAL REVIEW B | 2010年 / 81卷 / 01期
基金：
瑞士国家科学基金会;
关键词：
DENSITY; STATES;
D O I：
10.1103/PhysRevB.81.014201
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Based on ab initio molecular-dynamics simulations, we generated models of liquid and amorphous Sb2Te3 of interest for applications as phase change material in optical and electronic data storage. The local geometries of Sb and Te atoms in a-Sb2Te3 are similar to that found in the extensively studied Ge2Sb2Te5 and GeTe phase change materials already exploited for nonvolatile memory applications. Analysis of the vibrational properties and electronic structure of a-Sb2Te3 is presented and compared to the crystalline counterparts.
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页数：8
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