Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1815749 | Physica B: Condensed Matter | 2007 | 4 Pages |
Abstract
The total energies, structural properties and elastic constants of Cu at T=0 k have been calculated by the full-potential linearized muffin-tin orbital (FP-LMTO) scheme within the generalized gradient approximation (GGA) correction in the frame of density functional theory. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of relative volume V/V0 on pressure P, cell volume V on temperature T, linear thermal expansion on temperature and Debye temperature Θ and specific heat CV on pressure are successfully obtained. The obtained pressure dependence of the normalized volume at 300 K is in excellent agreement with the experimental results.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Yao-Bei Liu, Xu-Sheng Li, You-Li Feng, Yan-Ling Cui, Xu Han,