Atomistic mechanisms for wurtzite-to-rocksalt structural transformation in cadmium selenide under pressure

作     者：Fuyuki Shimojo Sanjay Kodiyalam Ingvar Ebbsjö Rajiv K. Kalia Aiichiro Nakano Priya Vashishta 

作者机构：Collaboratory for Advanced Computing and Simulations Department of Physics & Astronomy Department of Computer Science Department of Material Science & Engineering and Department of Biomedical Engineering University of Southern California Los Angeles California 90089 USA Department of Physics Kumamoto University Kumamoto 860-8555 Japan Biological Computation and Visualization Center Louisiana State University Baton Rouge Louisiana 70803 USA Studsvik Neutron Research Laboratory University of Uppsala Nyköping Sweden 

出 版 物：《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2004年第70卷第18期

页      面：184111-184111页

核心收录：

基　　金：AFOSR-DURINT ARL-MURI DARPA-PROM National Science Foundation, NSF U.S. Department of Defense, DOD U.S. Department of Energy, USDOE 

摘      要：The pressure-induced structural transformation in cadmium selenide is studied with the isothermal-isobaric molecular-dynamics method and electronic-structure calculations based on the density-functional theory. The reversible transformation between the fourfold-coordinated wurtzite structure and the sixfold-coordinated rocksalt structure is successfully reproduced in the molecular-dynamics simulations, in which atomistic transition mechanisms including the existence of a metastable state as well as barrier states along the transition paths are observed. Accurate density-functional calculations confirm these transition paths. It is shown that there are at least three transition paths, which are characterized by atomic shifts in the (0001) plane of the wurtzite structure. The energy barrier for the transformation is found to be about 0.13eV∕pair and is almost independent of the paths.