Structural,electronic, elastic,thermodynamic and vibration properties of TbN compound from first principles calculations |
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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. Department of Physics, JIS College of Engineering, Block-A, Phase-III, Kalyani, Nadia 741235, India;2. Department of Chemistry, University of Calcutta, 92 A.P.C. Ray Road, Kolkata 700 009, India;1. Department of Physics, University of Rajshahi, Rajshahi, 6205, Bangladesh;2. Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry, CV1 5FB, UK;3. Department of Materials, Imperial College, London, SW7 2AZ, UK;4. International Islamic University Chittagong, 154/A College Road, Chittagong, 4203, Bangladesh;1. School of Physical Science and Technology, Southwest University, Chongqing 400715, China;2. Shaanxi Key Laboratory of Industrial Automation, Shaanxi University of Technology, Hanzhong 723001, China;3. School of Mechanical Engineering, Shaanxi University of Technology, Hanzhong 723001, China;1. Laboratoire de Réactivité et de Chimie des Solides, CNRS-UMR 7314, Université de Picardie Jules Verne, F-80039, Amiens, France;2. Grupo de Física de Nuevos Materiales, Departamento de Física, Universidad Nacional de Colombia, Carrera 30 calle 45, Bogotá D.C., AA 5997, Colombia;3. Grupo de Nuevos Materiales, Facultad de Ingeniería, Universidad del Magdalena, Santa Marta, Colombia;4. Depto. de Física, Facultad de Ciencias Exactas, UNLP, Instituto de Física La Plata – IFLP, CONICET-CCT La Plata, 1900, La Plata, Argentina;5. Grupo de Estudio de Materiales y Dispositivos Electrónicos (GEMyDE), Facultad de Ingeniería, UNLP, 1900, La Plata, Argentina |
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| Abstract: | We have predicted structural, electronic, elastic, thermodynamic and vibration characteristics of TbN, using density functional theory within generalized-gradient (GGA) apraximation. For the total energy calculation we have used the projected augmented plane-wave (PAW) implementation of the Vienna Ab initio Simulation Package (VASP). We have used to examine structure parameter in eight different structures such as in NaCl (B1), CsCl (B2), ZB (B3), Tetragonal (L10), WC (Bh), NiAs (B8), PbO (B10) and Wurtzite (B4). We have performed the thermodynamics properties for TbN by using quasi-harmonic Debye model. We have, also, predicted the temperature and pressure variation of the volume, bulk modulus, thermal expansion coefficient, heat capacities and Debye temperatures in a wide pressure (0–130 GPa) and temperature ranges (0–2000 K). Furthermore, the band structure, phonon dispersion curves and corresponding density of states are computed. Our results are compared to other theoretical and experimental works, and excellent agreement is obtained. |
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