Theoretical investigation on the high-pressure physical properties of ZnN in cubic zinc blende, rock salt, and cesium chloride structures

摘要: Abstract In the current work, aim is to report systematic results from first-principles calculations with density functional theory (DFT) on three cubic structures, rock salt (NaCl-type), zinc blende (ZnS-type), and cesium chloride (CsCl-type), of ZnN under high pressure. From enthalpy versus pressure relations, we find that NaCl-type phase more stable than ZnS-type when higher 2.55 GPa high-pressure will stabilize up 150 GPa. Through careful evaluation quasi-harmonic Debye model, a complete set thermodynamic data 2000 K, including PVT equation state, isothermal bulk modulus, temperature, Gruneisen parameter, thermal expansivity, heat capacity, entropy for structure achieved. This considered as useful information understand high-temperature properties ZnN.