Phonon and Elastic Instabilities in Zincblende TlN under Hydrostatic Pressure from First Principles Calculations
SHI Li-Wei1,2**, DUAN Yi-Feng1, YANG Xian-Qing1, TANG Gang1
1Department of Physics, School of Sciences, China University of Mining and Technology, Xuzhou 221116 2Key Laboratory of Semiconductor Materials Science, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083
Phonon and Elastic Instabilities in Zincblende TlN under Hydrostatic Pressure from First Principles Calculations
SHI Li-Wei1,2**, DUAN Yi-Feng1, YANG Xian-Qing1, TANG Gang1
1Department of Physics, School of Sciences, China University of Mining and Technology, Xuzhou 221116 2Key Laboratory of Semiconductor Materials Science, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083
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.
Abstract：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.
SHI Li-Wei;**;DUAN Yi-Feng;YANG Xian-Qing;TANG Gang
. Phonon and Elastic Instabilities in Zincblende TlN under Hydrostatic Pressure from First Principles Calculations[J]. 中国物理快报, 2011, 28(10): 100503-100503.
SHI Li-Wei, **, DUAN Yi-Feng, YANG Xian-Qing, TANG Gang
. Phonon and Elastic Instabilities in Zincblende TlN under Hydrostatic Pressure from First Principles Calculations. Chin. Phys. Lett., 2011, 28(10): 100503-100503.
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2011, Vol. 28 
