Structural,electronic, elastic,mechanical and thermal behavior of RESn3(RE = Y,La and Ce) compounds: A first principles study |
| |
| Affiliation: | 1. Department of Physics, Govt. M.L.B. Girls P.G. Autonomous College, Bhopal 462002, India;2. Department of Physics, National Defence Academy, Pune 411023, India;3. Department of Physics, Barkatullah University, Bhopal 462026, India;1. Department of Technology, Sarayköy Nuclear Research and Training Center, 06983 Saray, Ankara, Turkey;2. Department of Physics, Faculty of Science, Selçuk University, Campus, Konya 42075, Turkey;1. Department of Physics, University of California, Davis, CA 95616, USA;2. Los Alamos National Laboratory, Los Alamos, NM 87545, USA;3. Department of Physics and Institute for Pure and Applied Physical Sciences, University of California, San Diego, La Jolla, CA 92093-0319, USA;4. Northwestern University, 2145 Sheridan Road, Evanston, IL 60208, USA;1. School of Science, Qingdao Technological University, Qingdao 266520, China;2. School of Physics, University of Chinese Academy of Sciences, Beijing 100049, China;1. Dpto. Fisica de Materiales, Basque Country University UPV/EHU, San Sebastian, Spain;2. Dpto de Física, Universidad de Oviedo, Oviedo 33007, Spain;3. Dpto. Fisica Aplicada, EUPDS, Basque Country University UPV/EHU, San Sebastian, Spain;4. IKERBASQUE, Basque Foundation for Science, Bilbao 48011, Spain;1. Federal University of Para, Institute of Technology, Belém, PA, Brazil;2. Federal University of Para, Faculty of Mathematics, Castanhal, PA, Brazil;3. Eletronorte, Manaus, AM, Brazil;1. Department of Basic Sciences, Faculty of Science, Erzurum Technical University, Erzurum, 25240, Turkey;2. Department of Physics, Faculty of Science, Ataturk University, Erzurum, 25240, Turkey;3. Department of Physics, Faculty of K.K. Education, Ataturk University, Erzurum, 25240, Turkey |
| |
| Abstract: | The structural, electronic, elastic, mechanical and thermal properties of the isostructural and isoelectronic nonmagnetic RESn3 (RE = Y, La and Ce) compounds, which crystallize in AuCu3-type structure, are studied using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within PBE-GGA, WC-GGA and PBE-sol GGA for the exchange correlation potential. Our calculated ground state properties such as lattice constant (a0), bulk modulus (B) and its pressure derivative (B′) are in good agreement with the experimental and other available theoretical results. We first time predict the elastic constants for these compounds using different approximations of GGA. All these RESn3 compounds are found to be ductile in nature in accordance with Pugh's criteria. The computed electronic band structures and density of states show metallic character of these compounds. The elastic properties including Poisson's ratio (σ), Young's modulus (E), shear modulus (GH) and anisotropy factor (A) are also determined using the Voigt–Reuss–Hill (VRH) averaging scheme. The average sound velocities (vm), density (ρ) and Debye temperature (θD) of these RESn3 compounds are also estimated from the elastic constants. We first time report the variation of elastic constants, elastic moduli, Cauchy's pressure, sound velocities and Debye temperatures of these compounds as a function of pressure. |
| |
| Keywords: | A Rare-earth intermetallics B Elastic properties B Thermal properties E Ab-initio calculations |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
