Ab initio study of structural,elastic and vibrational properties of praseodymium chalcogenides |
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| Authors: | B Kocak YO Ciftci K Colakoglu E Deligoz |
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| Affiliation: | 1. Gazi University, Department of Physics, Teknikokullar, 06500 Ankara, Turkey;2. Aksaray University, Department of Physics, 68100 Aksaray, Turkey;1. Laboratoire des Aeronefs, University of Blida 1, Route de Soumaa, Blida 9000, Algeria;2. Laboratoire LMCPA, Université de Valenciennes, France;3. Centre de Recherche Technologie Industriel, CRTI, Cheraga, Alger, Algeria;4. Department of Materials Science and Engineering, Drexel University, Philadelphia, USA;1. Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbès, 22000 Sidi-Bel-Abbès, Algeria;2. UCCS, CNRS-UMR 8181, Université d''Artois, Faculté des Sciences Jean Perrin, Rue Jean Souvraz, SP 18, 62307 Lens Cedex, France;1. Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran;2. Technical Vocational University, Yaftabad, Tehran, Iran;3. Collage of Chemical Engineering, Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran;1. High Pressure & Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India;2. Department of Physics, Indian Institute of Science, Bangalore 560012, India;1. School of Physical Science and Technology, Southwest University, Chongqing 400715, PR China;2. Institute for Superconducting &Electronic Materials (ISEM), University of Wollongong, Wollongong 2500, Australia;3. School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130, PR China;4. Laboratoire de Physique Quantique, de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, Mascara 29000, Algeria |
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| Abstract: | The plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in Vienna Ab-initio Simulation Package (VASP) code have been used to calculate structural, elastic and lattice dynamical properties of praseodymium chalcogenides: PrS, PrSe and PrTe. The structural properties are performed in five different crystal structures: NaCl (space group Fm3m(225)), CsCl (space group Pm3m(221)), ZB (space group F43m(216)), WC (space group P6m2(187)) and CuAu (P4/mmm(123)). Our results showed that these chalcogenides are stable in NaCl phase which are in agreement with the experimental works. The phonon dispersion curves are showed that the gap between the optic and acoustic branches decreases on going from PrS to PrTe. We have also estimated some thermodynamical properties such as entropy and heat capacity at the temperature range 0–1000 K. |
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