Structural, electronic and magnetic properties RbRuO4 ; A theoretical study


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Authors

  • Ahmed Memdouh Younsi University of Biskra
  • Abdelaziz Rabehi University of Ziane Achour Djelfa

DOI:

https://doi.org/10.59287/as-abstracts.1352

Keywords:

RbruO, DFT, Ferromagnetic, Metallic, Orthorhombic Structure

Abstract

Ruthenate oxide materials are significant compounds in magnetic technologies because they have an important element in transition metals. Herein we make a density functional theory (DFT) investigation to study the structural, electronic, and magnetic properties of rubidium ruthenium oxide RbRuO4. Gradient generalized approximation, GGA-PBE, and GGA-WC within Cohen-Sham equations were implemented in the CASTEP code and used in our calculations. Plane-wave pseudo potential method was used to simplify the electrons-Ions interactions. Results showed a ferromagnetic ground state of the material studied here. For the structural properties, RbRuO4 crystallizes in the orthorhombic structure (Pnma space group). In calculations of lattice parameters, we found a volume of primitive cells between 477 A°3 and 482 A°3 and bulk modulus between 82,12 GPa and 86,65 GPa. Finally, the band structure energies showed that RbRuO4 had a metallic nature.     

Author Biographies

Ahmed Memdouh Younsi, University of Biskra

 Laboratory of Physics of Photonics and Multifunctional Nanomaterials,
BP 145, RP, 07000 Biskra, Algeria

Abdelaziz Rabehi, University of Ziane Achour Djelfa

Materials Science and Informatics Laboratory, Djelfa, Algeria

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Published

2023-08-12

How to Cite

Younsi, A. M., & Rabehi, A. (2023). Structural, electronic and magnetic properties RbRuO4 ; A theoretical study. All Sciences Abstracts, 1(5), 3. https://doi.org/10.59287/as-abstracts.1352

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