Elastic and thermodynamic properties of the zinc-blende structure LiZnN under pressure

The elastic and thermodynamic properties of the cubic zinc-blende (ZB) structure LiZnN under high pressure and temperature are investigated by using ab initio plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The pressure and temperature dependences of the elastic modulus of the filled tetrahedral compounds LiZnN are presented. The calculated results are in excellent agreement with the available experimental data and other theoretical results. Finally, the thermodynamic properties of the zinc-blende structure LiZnN are predicted by using the quasi-harmonic Debye model., the heat capacity Cv, the thermal expansion α and the Grüneisen parameter γ on pressure P and temperature T are also obtained successfully in the ranges of 0–100 GPa and 0–2000 K.