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Berri, S. (2020) First-Principles Investigation of the Physical Properties of XSb₂O₆ (X = Ca, Sr, Ba) and YAs₂O₆ (Y = Mn, Co). Computational Condensed Matter, 22, e00440.
https://doi.org/10.1016/j.cocom.2019.e00440

has been cited by the following article:

• TITLE: First-Principles Calculations on Novel Rb-Based Halide Double Perovskites Alloys for Spintronics and Optoelectronic Applications

  AUTHORS: Saadi Berri, Nadir Bouarissa

  KEYWORDS: Halide Double Perovskites, Density Functional Theory, Spintronic, Photovoltaic Solar Cells

  JOURNAL NAME: Optics and Photonics Journal, Vol.14 No.1, January 31, 2024

  ABSTRACT: The outcomes of computational study of electronic, magnetic and optical spectra for A2BX6 (A = Rb; B = Tc, Pb, Pt, Sn, W, Ir, Ta, Sb, Te, Se, Mo, Mn, Ti, Zr and X = Cl, Br) materials have been proceeded utilizing Vanderbilt Ultra Soft Pseudo Potential (US-PP) process. The Rb2PbBr6 and Rb2PbCl6 are found to be a (Г-Г) semiconductors with energy gaps of 0.275 and 1.142 eV, respectively making them promising photovoltaic materials. The metallic behavior of the materials for Rb2BX6 (B = Tc, W, Ir, Ta, Mn, Sb, Mo) has been confirmed showing the attendance of conducting lineaments. The dielectric function is found to be large close to the ultraviolet districts (3.10 - 4.13 eV). The extinction coefficient of the Rb2BX6 has the ability to be used for implements. The band structures and density of states ensure the magnetic semiconductors’ nature of the Rb2Mn (Cl, Br)6 perovskites. The total calculated magnetic moment of Rb2MnCl6 and Rb2MnB6 is 3.00μβ. Advanced spintronic technology requires room-temperature ferromagnetism. The present work confirms that, bromine and chlorine-founded double perovskites are extremely attractive for photovoltaic and optoelectronic devices.