Affiliation: | aInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, PR China bCollege of Physical Science and Technology, Sichuan University, Chengdu 610065, PR China cInternational Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, PR China |
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 Θ and specific heat CV on pressure P are successfully obtained. The variation of the thermal expansion with temperature and pressure is investigated, which shows the temperature has hardly any effect on the thermal expansion at higher pressure. |