摘要
The lattice dynamic and elastic instabilities of zincblende(ZB)thallium nitride(TlN)under hydrostatic pressure are extensively studied to reveal the physically driven mechanism of phase transition from the ZB to a rocksalt structure using pseudopotential plane-wave density functional calculations within the local density approximation.Our calculated results shows that both transverse acoustic phonon mode softening behavior and elastic instability are responsible for the pressure-induced structural phase transition in ZB TlN.
作者
SHI Li-Wei
DUAN Yi-Feng
YANG Xian-Qing
TANG Gang
石礼伟;段益峰;杨先清;唐刚(Department of Physics,School of Sciences,China University of Mining and Technology,Xuzhou 221116;Key Laboratory of Semiconductor Materials Science,Institute of Semiconductors,Chinese Academy of Sciences,P.O.Box 912,Beijing 100083)
基金
Supported by the National Natural Science Foundation of China under Grant Nos.11047128,11004242 and 11047129
the Youth Science Funds of China University of Mining and Technology under Grant No.2009A048
the Fundamental Research Funds for the Central Universities under Grant Nos.2010LKWL01,2010LKWL02 and 2010LKWL09.
