Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9837317 | Physica B: Condensed Matter | 2005 | 7 Pages |
Abstract
The equations of state (EOS) and other thermodynamic properties of the rocksalt (RS) structure MgO are investigated by ab initio plane-wave pseudopotential density functional theory method. The obtained results are consistent with the experimental data and those calculated by others. 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, and Debye temperature Πand specific heat CV on pressure P are successfully obtained. The variation of the thermal expansion α with temperature and pressure is investigated, which shows the temperature has hardly any effect on the thermal expansion α at higher pressure.
Keywords
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Lai-Yu Lu, Yan Cheng, Xiang-Rong Chen, Jun Zhu,