First-Principle and Monte Carlo Calculations of Structural, Electronic and Magnetic Properties of the Double Perovskite
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First‑Principle and Monte Carlo Calculations of Structural, Electronic and Magnetic Properties of the Double Perovskite Sr2TiMoO6 S. Amraoui1 · A. Feraoun1 · M. Kerouad1 Received: 2 March 2020 / Accepted: 25 July 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Based on the density functional theory and the Monte Carlo Simulation (MCS), the structural, the electronic and the magnetic properties of Sr2 TiMoO6 double perovskite have been studied with (GGA), (GGA + U) and (GGA + U + SOC) approaches. The lattice parameter, the band structure and the electronic densities of states have been analyzed. Furthermore, the results show a half-metallic behavior of the compound with (GGA + U) . By the energy calculation, Sr2 TiMoO6 oxide shows an antiferromagnetic ordering. The exchange coupling of Sr2 TiMoO6 has been also computed in order to investigate the magnetic properties by using MCS in the framework of the Ising model. Interesting phenomena have been obtained such as the first-order transitions and multiple hysteresis loops. These results make Sr2 TiMoO6 a promising candidate for spintronic applications. Keywords Double perovskite · DFT + U + SOC · Monte Carlo simulation · Critical behavior · Hysteresis loops
1 Introduction The chemical formula of the double perovskite oxide materials is given by the following expression A2 BB′ O6 . A is an atom among the chemical cations of the second group of the periodic table which is called alkaline earth elements, B and B’ are * S. Amraoui [email protected] A. Feraoun [email protected] M. Kerouad [email protected] 1
Laboratoire de Physique des Matériaux et Modélisation des Systèmes (LP2MS), Unité Associée au CNRST‑URAC: 08, Faculty of Sciences, University Moulay Ismail, B.P. 11201, Zitoune, Meknes, Morocco
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Vol.:(0123456789)
Journal of Low Temperature Physics
transition metals in which the electronic configuration contains the orbital d, and O is the oxygen element [1, 2]. Due to their interesting properties, the double perovskite has received a high attention. Its chemical nature offers several possibilities to combine different chemical elements of the periodic table, which allow the possibility to synthesize new perovskites materials, with enormous variety physical properties. From a structural viewpoint, the flexibility of the structure and the inclination of the oxygen octahedron surrounding the B and B’ cations ( BO6 and B′ O6 ) are factors that make it possible to combine several elements, specifically, the combination of elements that have electrons in d orbital with lanthanide and actinide elements. On the other hand, the possibility of obtaining a wide variety of oxidation states leads to the formation of unusual electronic and magnetic states such as giant magnetoresistance and semi-metallic ferrimagnetism [3, 4]. In addition, it is possible to mix various properties in a same material, as the case of multiferroic simple and double perovskites, which present the coexistence of ferroelectric and ferromagnetic
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