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Title: Ab Initio Investigation on Electronic, Magnetic, Mechanical, and Thermodynamic Properties of AMO{sub 3} (A = Eu, M = Ga, In) Perovskites

Abstract

The structural, electronic, magnetic, elastic, and thermodynamic properties of cubic AMO{sub 3} perovskites (A = Eu, M = Ga, In) have been successfully studied within density functional theory using full-potential linearized augmented plane wave (FP-LAPW). The structural study reveals that both the compounds are stable in ferromagnetic states. The GGA + U calculated spin-polarized electronic band and density of states present the half-metallic nature of both the compounds. The magnetic moments calculated with different approximations were found to be approximately 6 μ{sub B} for EuGaO{sub 3} and approximately 7 μ{sub B} for EuInO{sub 3}. From elastic calculation, the three independent elastic constants (C{sub 11}, C{sub 12}, C{sub 44}) have been acquired to yield the mechanical properties like Young modulus (Y ), shear modulus (G), Poisson ratio (ν), and anisotropic factor (A). The calculated values of B/G show that both the compounds are ductile in nature. The thermodynamic study was also accomplished by exploring the thermodynamic parameters like specific heat, heat capacity, thermal expansion, Grüneisen parameter, Debye temperature, etc. within the temperature range 0 to 900 K and pressure range 0 to 50 GPa.

Authors:
 [1];  [2];  [3];  [4]
  1. Govt. Motilal Vigyan Mahavidyalya College, Department of Physics (India)
  2. NRI Institute of Research & Technology, Department of Physics (India)
  3. S. N. P. G. College, Department of Physics (India)
  4. Jiwaji University, School of Physics (India)
Publication Date:
OSTI Identifier:
22771304
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 5; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media, LLC; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1557-1939
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DEBYE TEMPERATURE; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELASTICITY; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; PEROVSKITE; POISSON RATIO; PRESSURE RANGE GIGA PA; SHEAR; SPIN ORIENTATION; TEMPERATURE RANGE; THERMAL EXPANSION; THERMODYNAMIC PROPERTIES; WAVE PROPAGATION; YOUNG MODULUS

Citation Formats

Dar, Sajad Ahmad, E-mail: sajad54453@gmail.com, Srivastava, Vipul, Sakalle, Umesh Kumar, and Khandy, Shakeel Ahmad. Ab Initio Investigation on Electronic, Magnetic, Mechanical, and Thermodynamic Properties of AMO{sub 3} (A = Eu, M = Ga, In) Perovskites. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4365-1.
Dar, Sajad Ahmad, E-mail: sajad54453@gmail.com, Srivastava, Vipul, Sakalle, Umesh Kumar, & Khandy, Shakeel Ahmad. Ab Initio Investigation on Electronic, Magnetic, Mechanical, and Thermodynamic Properties of AMO{sub 3} (A = Eu, M = Ga, In) Perovskites. United States. doi:10.1007/S10948-017-4365-1.
Dar, Sajad Ahmad, E-mail: sajad54453@gmail.com, Srivastava, Vipul, Sakalle, Umesh Kumar, and Khandy, Shakeel Ahmad. Tue . "Ab Initio Investigation on Electronic, Magnetic, Mechanical, and Thermodynamic Properties of AMO{sub 3} (A = Eu, M = Ga, In) Perovskites". United States. doi:10.1007/S10948-017-4365-1.
@article{osti_22771304,
title = {Ab Initio Investigation on Electronic, Magnetic, Mechanical, and Thermodynamic Properties of AMO{sub 3} (A = Eu, M = Ga, In) Perovskites},
author = {Dar, Sajad Ahmad, E-mail: sajad54453@gmail.com and Srivastava, Vipul and Sakalle, Umesh Kumar and Khandy, Shakeel Ahmad},
abstractNote = {The structural, electronic, magnetic, elastic, and thermodynamic properties of cubic AMO{sub 3} perovskites (A = Eu, M = Ga, In) have been successfully studied within density functional theory using full-potential linearized augmented plane wave (FP-LAPW). The structural study reveals that both the compounds are stable in ferromagnetic states. The GGA + U calculated spin-polarized electronic band and density of states present the half-metallic nature of both the compounds. The magnetic moments calculated with different approximations were found to be approximately 6 μ{sub B} for EuGaO{sub 3} and approximately 7 μ{sub B} for EuInO{sub 3}. From elastic calculation, the three independent elastic constants (C{sub 11}, C{sub 12}, C{sub 44}) have been acquired to yield the mechanical properties like Young modulus (Y ), shear modulus (G), Poisson ratio (ν), and anisotropic factor (A). The calculated values of B/G show that both the compounds are ductile in nature. The thermodynamic study was also accomplished by exploring the thermodynamic parameters like specific heat, heat capacity, thermal expansion, Grüneisen parameter, Debye temperature, etc. within the temperature range 0 to 900 K and pressure range 0 to 50 GPa.},
doi = {10.1007/S10948-017-4365-1},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 5,
volume = 31,
place = {United States},
year = {2018},
month = {5}
}