Rare-Earths (Pr, Pm, Sm, Dy, and Tm)-Doped SnO 2 : Ab Initio, Mean Field, and Monte Carlo Calculation
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ORIGINAL PAPER
Rare-Earths (Pr, Pm, Sm, Dy, and Tm)-Doped SnO2: Ab Initio, Mean Field, and Monte Carlo Calculation M. Es-semyhy 1 & E. Salmani 2 & M. Rouchdi 3 & B. Ait Syad 2 & H. Ez-Zahraouy 2 & N. Hassanain 3 & A. Mzerd 3 & M. Sadoqi 4 & F. Bentayeb 1 & A. Benyoussef 5,6 Received: 14 November 2019 / Accepted: 27 January 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract In this paper, we consider the electronic and magnetic proprieties of five rare-earths (RE = Pr, Pm, Sm, Dy, and Tm)-doped Tin (IV) oxide semiconductor Sn1 − xRExO2 (x = 0.10) in the rutile structure. The presence of the 4f orbitals in our structures pushes us to choose the local density approximation with Self-interaction-corrected (LDA-SIC) to improve the obtained results. We also discuss the critical temperature retrieved from the study the total magnetizations and the susceptibilities using Monte Carlo simulations for each rare-earth element used. Keywords Rare earth . Tin oxide . Tin dioxide . First principles calculations . Ab-initio . KKR–CPA . Self-interaction-corrected . Diluted magnetic semiconductor . Magnetizations . Susceptibilities . Monte Carlo simulations
1 Introduction Many recent researches are focused on studying the special proprieties of semiconductors and particularly rare-earth iondoped ones. Among the studied properties: (spintronics proprieties, optical properties for optoelectronic devices, catalysis, and transparent conductor [1–8]). In our case, Tin oxide, SnO2, is an n-type semiconductor considered as an appropriate host for RE with an interesting band gap (Eg = 3.6 eV at 300 K) because of its exceptional morphological, electrical, * M. Es-semyhy [email protected] 1
Laboratory of Physics of High Energy, Modeling & Simulations (LPHE-MS), Faculty of Sciences, Mohammed V University, B.P. 1014, Rabat, Morocco
2
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences, Mohammed V University, B.P. 1014, Rabat, Morocco
3
Centre de Recherche en Énergie-Équipe des semi-conducteurs et technologie des capteurs d’environnement (STCE), Faculty of Sciences, Mohammed V University, B.P. 1014, Rabat, Morocco
4
Physics Department, St John’s University, 8000 Utopia Parkway, Jamaica, NY 11439, USA
5
Institute for Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco
6
Académie Hassan II des Sciences et Techniques, Rabat, Morocco
optical, and ferromagnetic properties. Also due to its optical transparency and ferromagnetic properties at room temperature, transition metal (TM)-doped SnO2 is known as a good material for the development of new multifunctional magnetooptoelectronic devices. The exploration of these properties has been the focus of several recent research projects. Ogale et al. reported research works have shown that Sn1-xCoxO2 (x = 0.5) thin films grown by a pulsed laser deposition (PLD) has a giant magnetic moment of 7 ± 0.5 μB/Co [9], while, in Coey et al. experiences, the 5% Fe-doped SnO2 thin film prepared by PLD showed ferro
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