A DFT Study on Structural, Electronic Mechanical and Thermodynamic Properties of 5f-Electron System BaAmO{sub 3}

Journal Article · Mon Jan 15 00:00:00 EST 2018 · Journal of Superconductivity and Novel Magnetism

DOI:https://doi.org/10.1007/S10948-017-4181-7· OSTI ID:22774158

Srivastava, Vipul ^[1]; Sakalle, Umesh Kumar ^[2]; Ahmad Khandy, Shakeel; Gupta, Dinesh C. ^[3]

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1. NRI Institute of Research and Technology, Department of Physics (India)
2. S. N. P. G College, Department of Physics (India)
3. Jiwaji University, School of Physics (India)

The structural, electronic, mechanical and thermodynamic properties of the perovskite oxide BaAmO{sub 3} have been predicted using the full-potential linearized augmented plane wave (FP-LAPW) method. The equilibrium lattice constant, bulk modulus and pressure derivative were computed using different exchange correlations. The optimization of structure was carried out in ferromagnetic, anti-ferromagnetic and non-magnetic states, and the compound was found to be stable in the ferromagnetic state. A systematic study on the band structure and density of states was accomplished using generalized gradient approximation (GGA), Hubbard approximation (GGA + U) and modified Becke–Johnson exchange potential (mBJ),and the compound was found to have a half-metallic nature in all the approximations. The calculated total spin magnetic moment was found to be 5 μ{sub B} in all the approximations used. The second-order elastic constants, Young modulus, shear modulus, Poisson ratio and anisotropic factor have also been calculated. In order to have a complete understanding of BaAmO{sub 3}, the thermodynamic properties were studied in the pressure range of 0 to 40 GPa and the temperature range extending from 0 to 600 K.

• OSTI ID: 22774158
• Journal Information: Journal of Superconductivity and Novel Magnetism, Vol. 31, Issue 1; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media New York; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 1557-1939
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANISOTROPY
APPROXIMATIONS
DENSITY OF STATES
ELASTICITY
FERROMAGNETISM
LATTICE PARAMETERS
MAGNETIC MOMENTS
OPTIMIZATION
OXIDES
PEROVSKITE
POISSON RATIO
PRESSURE RANGE GIGA PA
TEMPERATURE RANGE
THERMODYNAMIC PROPERTIES
WAVE PROPAGATION
YOUNG MODULUS