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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
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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
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| Cite this article: |
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SHI Li-Wei, DUAN Yi-Feng, YANG Xian-Qing et al 2011 Chin. Phys. Lett. 28 100503 |
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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.
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| Keywords:
05.70.Fh
62.20.Dc
63.20.Dj
62.50.+p
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Received: 07 July 2011
Published: 28 September 2011
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