First-principles calculations for struct
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Xiang-Rong Chen; Hai-Yan Wang; Yan Cheng; Yan-Jun Hao
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Article
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2005
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Elsevier Science
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English
โ 352 KB
We investigate the structure and the equation of state of compound MgB 2 at high pressure using the full-potential linearized muffin-tin orbital scheme within the generalized gradient approximation correction in the frame of density functional theory. Through the quasi-harmonic Debye model, in which