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Title: Ab Initio and Monte Carlo Approaches for the Magnetocaloric Effect in BaMnO{sub 3} Oxide Perovskite

Abstract

The self-consistent ab initio calculations, based on density functional theory approach (DFT) and using full potential linearised augmented plane wave (FLAPW) method, have been used to investigate both electronic and magnetic properties of the BaMnO{sub 3} perovskite. Spin-polarised calculations, including the spin-orbit interaction, are used to determine the energy of the ferromagnetic (FM) and antiferromagnetic (AFM) states of BaMnO{sub 3} perovskite. Obtained data from ab initio calculations are used as input for the Monte Carlo simulations to compute other magnetic parameters. Magnetisation, specific heat and magnetic entropy change have been given using the Monte Carlo simulations. The adiabatic temperature change, transition temperature and relative cooling power have been established.

Authors:
;  [1];  [2]; ;  [3];  [4]; ; ;  [5]
  1. Cady Ayyed University, National School of Applied Sciences, Laboratory of Materials, Processes, Environment and Quality (Morocco)
  2. CNRS et Université Grenoble Alpes, Institut Néel (France)
  3. Institute of Nanomaterials and Nanotechnologies, MAScIR (Morocco)
  4. Ecole Normale Supérieure, Equipe de Physique du Solide, Laboratoire LIPI (Morocco)
  5. Université Sidi Mohammed Ben Abdellah, Laboratoire de Physique du Solide, Faculté des sciences Dhar Mahraz (Morocco)
Publication Date:
OSTI Identifier:
22776984
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 4; 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; ANTIFERROMAGNETISM; BARIUM COMPOUNDS; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; ISING MODEL; L-S COUPLING; MAGNETIC PROPERTIES; MAGNETIZATION; MANGANATES; MONTE CARLO METHOD; PEROVSKITE; SPECIFIC HEAT; TRANSITION TEMPERATURE

Citation Formats

Masrour, R., E-mail: rachidmasrour@hotmail.com, Jabar, A., Hlil, E. K., Hamedoun, M., Benyoussef, A., Hourmatallah, A., Rezzouk, A., Benzakour, N., and Bouslykhane, K.. Ab Initio and Monte Carlo Approaches for the Magnetocaloric Effect in BaMnO{sub 3} Oxide Perovskite. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4258-3.
Masrour, R., E-mail: rachidmasrour@hotmail.com, Jabar, A., Hlil, E. K., Hamedoun, M., Benyoussef, A., Hourmatallah, A., Rezzouk, A., Benzakour, N., & Bouslykhane, K.. Ab Initio and Monte Carlo Approaches for the Magnetocaloric Effect in BaMnO{sub 3} Oxide Perovskite. United States. doi:10.1007/S10948-017-4258-3.
Masrour, R., E-mail: rachidmasrour@hotmail.com, Jabar, A., Hlil, E. K., Hamedoun, M., Benyoussef, A., Hourmatallah, A., Rezzouk, A., Benzakour, N., and Bouslykhane, K.. Sun . "Ab Initio and Monte Carlo Approaches for the Magnetocaloric Effect in BaMnO{sub 3} Oxide Perovskite". United States. doi:10.1007/S10948-017-4258-3.
@article{osti_22776984,
title = {Ab Initio and Monte Carlo Approaches for the Magnetocaloric Effect in BaMnO{sub 3} Oxide Perovskite},
author = {Masrour, R., E-mail: rachidmasrour@hotmail.com and Jabar, A. and Hlil, E. K. and Hamedoun, M. and Benyoussef, A. and Hourmatallah, A. and Rezzouk, A. and Benzakour, N. and Bouslykhane, K.},
abstractNote = {The self-consistent ab initio calculations, based on density functional theory approach (DFT) and using full potential linearised augmented plane wave (FLAPW) method, have been used to investigate both electronic and magnetic properties of the BaMnO{sub 3} perovskite. Spin-polarised calculations, including the spin-orbit interaction, are used to determine the energy of the ferromagnetic (FM) and antiferromagnetic (AFM) states of BaMnO{sub 3} perovskite. Obtained data from ab initio calculations are used as input for the Monte Carlo simulations to compute other magnetic parameters. Magnetisation, specific heat and magnetic entropy change have been given using the Monte Carlo simulations. The adiabatic temperature change, transition temperature and relative cooling power have been established.},
doi = {10.1007/S10948-017-4258-3},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 4,
volume = 31,
place = {United States},
year = {2018},
month = {4}
}