First-principles calculations of elastic
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Zhong-li Liu; Xiang-Rong Chen; Yong-Liang Wang
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Article
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2006
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Elsevier Science
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English
โ 170 KB
We employ all-electron full-potential linearized muffin-tin orbital method (FP-LMTO) within the frame of density functional theory (DFT) to calculate the equilibrium lattice parameters, five independent elastic constants and Debye temperature of LiBC. The equilibrium lattice parameters obtained are