Theoretical study of the structural,elastic and thermodynamic properties of chalcopyrite ZnGeP2 |
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| Affiliation: | 1. Department of Physics and Information Engineering, Huaihua University, Hunan 418008, China;2. Department of Materials Science, Sichuan University, Chengdu 610064, China;3. Institute of Solid State Physics & School of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610066, China;1. Faculty of Electronics and Computer Science, Koszalin University of Technology, 2 ?niadeckich St., 75-453 Koszalin, Poland;2. Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, 5/7 Grudzi?dzka St., 87-100 Toruń, Poland;1. Department of Physics, Middle East Technical University, 06800 Ankara, Turkey;2. Virtual International Scientific Research Centre, Baku State University, 1148 Baku, Azerbaijan;1. Department of Electrical and Electronic Engineering, Ritsumeikan University, Kusatsu, Shiga 525-8577, Japan;2. Department of Materials Science and Engineering, Kyoto University, Yoshida-Honmachi, Sakyo-ku, Kyoto 606-8501, Japan |
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| Abstract: | The structural, elastic, and thermodynamic properties of ZnGeP2 with chalcopyrite structure are investigated using the pseudo-potentials plane wave method based on the density functional theory with the generalized gradient approximation. The lattice parameters (a, c and u) are directly calculated and agree well with previous experimental and theoretical results. The obtained negative formation enthalpy shows that ZnGeP2 crystal has strong structural stability. We have also calculated the bulk modulus B and the elastic parameters (C11, C12, C13, C33, C44, and C66) which have not been measured yet. The accuracy and reliability of the calculated elastic constants of ZnGeP2 crystal are discussed. In addition, the pressure and temperature dependencies of the lattice parameters, bulk modulus, Debye temperature, Grüneisen parameter, entropy, volume thermal expansion coefficient, and specific heat capacity are obtained in the ranges of 0–20 GPa and 0–1200 K using the quasi-harmonic Debye model. To our knowledge this is the first quantitative theoretical prediction of the thermodynamic properties for ZnGeP2 compound and still awaits experimental confirmations. |
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| Keywords: | Density functional theory (DFT) Elastic constants Thermodynamic properties |
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