Structural and Thermodynamic Properties of Wurtzitic Boron Nitride from First-Principle Calculations |
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Authors: | YU Bai-Ru ZENG Zhao-Yi GUO Hua-Zhong CHEN Xiang-Rong |
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Affiliation: | 1. College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;2. International Centre for Materials Physics, the Chinese Academy ofSciences, Shenyang 110016, China |
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Abstract: | Using ab initio plane-wave pseudopotential densityfunctional theory method, we have studied the structural and thermodynamicproperties of the wurtzite boron nitride (w-BN). Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependencies of the normalized lattice parameters a/a0 and c/c0, the axial ratioc/a, and the normalized primitive cell volume V/V0 on pressure P and temperature T are investigated. Furthermore, the Debye temperatureΘ, the variation of thermal expansion α, as well as the heatcapacity CV as functions of P and T are studied systematically. |
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Keywords: | density functional theory thermodynamic properties w-BN |
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