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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.
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05.70.Fh
62.20.Dc
62.50.+p
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Received: 05 May 2010
Published: 28 July 2010
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