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A DFT Study on Structural, Electronic Mechanical and Thermodynamic Properties of 5f-Electron System BaAmO.
- Source :
-
Journal of Superconductivity & Novel Magnetism . Jan2018, Vol. 31 Issue 1, p141-149. 9p. - Publication Year :
- 2018
-
Abstract
- The structural, electronic, mechanical and thermodynamic properties of the perovskite oxide BaAmO 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 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, the thermodynamic properties were studied in the pressure range of 0 to 40 GPa and the temperature range extending from 0 to 600 K. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 15571939
- Volume :
- 31
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Journal of Superconductivity & Novel Magnetism
- Publication Type :
- Academic Journal
- Accession number :
- 127052985
- Full Text :
- https://doi.org/10.1007/s10948-017-4181-7