First-Principle Calculations for Thermodynamic Properties of LiBC Under High Temperature and High Pressure |
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Authors: | LIU Zhong-Li CHENG Yan TAN Ni-Na GOU Qing-Quan |
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Institution: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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Abstract: | The thermodynamic properties of LiBC are investigated by using the full-potential linearized muffin-tin orbital method (FP-LMTO) within the frame of density functional theory (DFT)
and using the quasi-harmonic Debye model. The dependencies of the normalized lattice parameters
a/a0 and c/c0, the ratio (c/a)/2, the normalized primitive volume V/V0 on pressure and temperature
are successfully obtained. It is found that the interlayer covalent
interactions (Li-B bonds or Li-C bonds) are more sensitive to
temperature and pressure than intralayer ones (B-C bonds),
as gives rise to the extreme lattice anisotropy in the bulk hcp LiBC. |
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Keywords: | thermal expansion heat capacity compressibility LiBC full-potential linearized muffin-tin orbital |
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