In this paper the elastic and thermodynamic properties of the cubic zinc-blende structure BeS at different pressures and temperatures are investigated by using ab initio plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA).The calculated results are in excellent agreement with the available experimental data and other theoretical results.It is found that the zinc-blende structure BeS should be unstable above 60GPa.The thermodynamic properties of the zinc-blende structure BeS are predicted by using the quasi-harmonic Debye model.The pressure-volume-temperature (P V T) relationship,the variations of the thermal expansion coefficient α and the heat capacity C V with pressure P and temperature T,as well as the Gru¨neisen parameter-pressure-temperature (γ P T) relationship are obtained systematically in the ranges of 0-90GPa and 0-2000K.
This paper investigates the electronic structure and thermodynamic properties of LiBC in the hexagonal structure by using the generalized gradient approximation (GGA) and local density approximation correction scheme in the frame of density functional theory. The geometric structure of LiBC under zero pressure,and the dependences of the normalized lattice parameters a/a 0 and c/c 0 ,the ratio c/a,the normalized primitive volume V/V 0 on pressure are given. The thermodynamic quantity (including the heat capacity C V ,Debye temperature Θ D ,thermal expansion α and Gru¨neisen parameter γ) dependences on temperature and pressure are obtained through the GGA method and the quasi-harmonic Debye model. The band structures and density of state of LiBC under different pressures have also been analysed.
