aCollege of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, People's Republic of China
bInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, People's Republic of China
Abstract:
The equations of state (EOS) and other thermodynamic properties of TiB2 are investigated using ab initio plane-wave pseudopotential density functional theory method. The obtained results are in good agreement with the experimental measured data and other theoretical calculated ones. 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.