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 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China 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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