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First-principles theory for the equations of state of minerals at high pressures and temperatures: Application to MgO

โœ Scribed by Hemley, R. J.; Jackson, M. D.; Gordon, R. G.

Book ID
119707199
Publisher
American Geophysical Union
Year
1985
Tongue
English
Weight
313 KB
Volume
12
Category
Article
ISSN
1944-8007

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First-principles calculations for struct
First-principles calculations for structure and equation of state of MgB2 at high pressure
โœ Xiang-Rong Chen; Hai-Yan Wang; Yan Cheng; Yan-Jun Hao ๐Ÿ“‚ Article ๐Ÿ“… 2005 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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