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First-principles prediction of the equation of state for TcC with rocksalt structure

✍ Scribed by Sun, Xiao-Wei; Chu, Yan-Dong; Liu, Zi-Jiang; Song, Ting; Tian, Jun-Hong; Wei, Xiao-Ping


Book ID
127110361
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
429 KB
Volume
614
Category
Article
ISSN
0009-2614

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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