Chin. Phys. Lett.  2010, Vol. 27 Issue (8): 080505    DOI: 10.1088/0256-307X/27/8/080505
GENERAL |
Structural Stability and Elastic Properties of Wurtzite TlN under Hydrostatic Pressure

SHI Li-Wei, DUAN Yi-Feng, QIN Li-Xia

Department of Physics, School of Sciences, China University of Mining and Technology, Xuzhou 221008
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SHI Li-Wei, DUAN Yi-Feng, QIN Li-Xia 2010 Chin. Phys. Lett. 27 080505
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Abstract

The structural stability and elastic properties of wurtzite thallium nitride (TlN) under hydrostatic pressure are studied for the first time by first-principles calculations. The enthalpy calculations predict that TlN undergoes a phase transition from the wurtzite structure to the rocksalt structure at 19.2 GPa with a volume collapse of 13.0%. Our calculated results also show that this nitride is ductile in nature and exhibits high elastic anisotropy. Our ground-state results are in good agreement with the data of other theoretical calculations.

Keywords: 05.70.Fh      62.20.Dc      62.50.+p     
Received: 05 May 2010      Published: 28 July 2010
PACS:  05.70.Fh (Phase transitions: general studies)  
  62.20.Dc  
  62.50.+p  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/27/8/080505       OR      https://cpl.iphy.ac.cn/Y2010/V27/I8/080505
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SHI Li-Wei
DUAN Yi-Feng
QIN Li-Xia
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