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First-principles calculations for structure and equation of state of MgB2 at high pressure

โœ Scribed by Xiang-Rong Chen; Hai-Yan Wang; Yan Cheng; Yan-Jun Hao

Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
352 KB
Volume
370
Category
Article
ISSN
0921-4526

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โœฆ Synopsis

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 the phononic effects are considered, we have obtained successfully the bulk modulus and the thermal expansion of MgB 2 .

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