Theoretical investigation on the high-pressure physical properties of ZnN in cubic zinc blende, rock salt, and cesium chloride structures. (November 2017)

• Record Type: Journal Article
• Authors: Tian, J.H.; Song, T.; Sun, X.W.; Wang, T.; Jiang, G.
• Is Part Of: Journal of physics and chemistry of solids. Volume 110(2017)
• Page Start: 70
• Page End: 75
• Publication Date: 2017-11
• Subjects: ZnN -- Phase transition -- Thermodynamic property -- High pressure; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2017.05.028
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: In the current work, the 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 the enthalpy versus pressure relations, we find that the NaCl-type phase of ZnN is more stable than the ZnS-type phase when the pressure higher than 2.55 GPa and high-pressure NaCl-type phase will stabilize up to 150 GPa. Through the careful evaluation with the quasi-harmonic Debye model, a complete set of thermodynamic data up to 2000 K, including PVT equation of state, isothermal bulk modulus, Debye temperature, Grüneisen parameter, thermal expansivity, heat capacity, and entropy for the ZnN with high-pressure NaCl-type structure is achieved. This set of data is considered as the useful information to understand the high-temperature and high-pressure properties of ZnN. Highlights: Phase transition and thermodynamic properties of cubic ZnN are reported. The pressure up to 150 GPa. The temperature up to 2000 K.