Pressure-induced structural phase transitions in CdSe: A metadynamics study

被引：28

作者：

Bealing, Clive ^{[1
]}

Martonak, Roman ^{[2
]}

Molteni, Carla ^{[1
]}

机构：

[1] Kings Coll London, Dept Phys, London WC2R 2LS, England

[2] Comenius Univ, Dept Expt Phys, Bratislava 84248, Slovakia

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 12期

基金：

英国工程与自然科学研究理事会;

关键词：

cadmium compounds; free energy; high-pressure solid-state phase transformations; II-VI semiconductors; MOLECULAR-DYNAMICS SIMULATION; CRYSTAL-STRUCTURE; II-VI; WURTZITE; TRANSFORMATIONS; NANOCRYSTALS; POLYMORPHISM; MECHANISM; PATH;

D O I：

10.1063/1.3086043

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

We present a computational study of pressure-induced structural phase transitions in bulk CdSe. Thanks to the use of the metadynamics technique we were able to observe the phase transitions at room temperature close to the experimental transition pressure. We discuss the transition mechanisms from four-coordinated wurtzite and zinc blende to six-coordinated rock salt, as well as the reverse transitions, where we found a mixed wurtzite/zinc blende stacking.

引用

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