Theoretical investigations of the elastic,electronic, optical and thermodynamics properties of SrSi |
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| Institution: | 1. State Key Laboratory of Geohazard Prevention and Geoenvironment Protection, Chengdu University of Technology, Chengdu 610059, PR China;2. College of Materials and Chemistry & Chemical Engineering, Chengdu University of Technology, Chengdu 610059, PR China;3. Material Corrosion and Protection Key Laboratory of Sichuan Province, Zigong 643000, PR China;4. College of Materials and Chemistry Engineering, Sichuan University of Science and Engineering, Zigong 643000, PR China;1. Laboratoire d’Etude et de Recherche des Etats Condensés (LEREC), Département de Physique, Université Badji-Mokhtar de Annaba, BP 12, 23000 Annaba, Algeria;2. Institut de Chimie et Procédés pour l’Energie, l’Environnement et la Santé (ICPEES) – ECPM – CNRS – UdS, 25 rue Becquerel, 67087 Strasbourg Cedex 2, France;3. Univ Souk-Ahras, Fac. Sci, BP 1553, 41000 Souk-Ahras, Algeria;4. Laboratoire ICube – DESSP (UMR7357 CNRS/UdS), 23 Rue du Loess – BP20, 67037 Strasbourg Cedex 02, France |
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| Abstract: | The crystal structural, electronic, optical and thermodynamic properties of SrSi are investigated by using the first-principles plane-wave pseudopotential density function theory within the generalized gradient approximation (GGA). We have calculated the ground states properties and they are in good agreement with the available experimental data and other theoretical results. We have obtained the electronic structure and density of states, and the results showed that both of Immm and Cmcm phases are metal material. The elastic properties such as elastic constants, shear modulus, Young's modulus and Poisson's ratio are obtained for the first time. Furthermore, the optical properties are reported for radiation up to 30 eV. Finally, the thermodynamic properties of Cmcm phase such as free energy, entropy, enthalpy, heat capacity and Debye temperature are given for reference. |
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| Keywords: | Ab initio calculations Elastic properties Electronic structure Rare-earth intermetallics |
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