STRUCTURAL, ELECTRONIC, ELASTIC AND MAGNETIC PROPERTIES OF THE CeXO3(X=Cr, Ga) COMPOUNDS BY USING FP-LAPW METHOD
Date
2022-05-29
Authors
Kabi, Omar
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Publisher
جامعة النجاح الوطنية
Abstract
Background: the full potential linearized augmented plane wave (FP-LAPW) method was used to calculate the structural, electronic, magnetic and elastic properties of cubic and orthorhombic perovskite compounds CeCrO3, CeGaO3.
Objectives: the FP-LAPW method solves structural parameters (lattice parameters, bulk modulus, and first pressure derivatives of bulk modulus) by solving the Kohn-Sham equations for the total energy of many electron-systems.
Methodology: the structural parameters and the consequent electronic, magnetic and elastic properties were calculated using the generalized gradient approximation (GGA) that determines the density and density gradient.
Results: by examining the energy band gap of these compounds using the modified Becki-Johnson potential (mBJ), we show that the compound CeCrO3 behaves as a half-metallic behavior in the cubic structure and also half-metallic in orthorhombic structure, and that the CeGaO3 compound behaves as a semiconductor in cubic structure and it was found that it is a semiconductor in a spin-up state and an insulator in a spin-down state in orthorhombic structure. At the same point, the total magnetic moments were examined, and they were in good agreement with the experimental and theoretical results for these perovskite compounds. The electronic properties of these compounds, which are band structure and density of state, were also calculated. Finally, the elastic properties of these perovskite compounds were studied.
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Keywords
FP-LAPW study, perovskite, Half-metallic ferromagnetic, Structural properties, Electronic properties, Magnetic properties, Elastic properties.