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First principles calculations of structural phase transformation in CaTe at high pressure

โœ Scribed by Jun-Hua Hao; Zhi-Qiang Wu; Zheng Wang; Qing-Hua Jin; Bao-Hui Li; Da-Tong Ding

Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
178 KB
Volume
404
Category
Article
ISSN
0921-4526

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๐Ÿ“œ SIMILAR VOLUMES

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