STUDYING THE STRUCTURAL, ELECTRONIC, MAGNETIC AND ELASTIC PROPERTIES OF THE QUATERNARY HEUSLER COMPOUND FENBZRSN

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dc.contributor.authorNassar, Ayman
dc.date.accessioned2026-02-26T09:40:02Z
dc.date.available2026-02-26T09:40:02Z
dc.date.issued2026-01-11
dc.description.abstractThe structural, electronic, magnetic and elastic properties of quaternary Heusler compound FeNbZrSn were investigated using the computational method of Density Functional Theory (DFT) integrated within the WIEN2k program. The full-potential linearized augmented plane wave (FP-LAPW) method was utilized to solve Kohn￾Sham equations. Generalized Gradient Approximation (GGA) was utilized in calculating the exchange-correlation energy. Three structural phases of FeNbZrSn were considered. For each structural phase, nonmagnetic and ferromagnetic configurations were studied. The results showed that FeNbZrSn is stable in all three phases and in both magnetic states with phase γ in its ferromagnetic state being the most stable. Structural properties which include lattice parameter (a), bulk modulus (B), pressure derivative of bulk modulus (B') and ground state energy (E0) were investigated. Additionally, elastic properties which include elastic constants (C11, C12 and C44) and elastic moduli (bulk modulus B, Young’s modulus Y and shear modulus S, Poisson’s ratio ν, and anisotropic factor A) were investigated to study the mechanical stability and characteristics of FeNbZrSn. Despite phase γ being stable, studying its elastic properties showed that it’s mechanically unstable. However, ferromagnetic phase β was mechanically stable and thus was chosen as the ground state of FeNbZrSn. Electronic properties were investigated and results showed a clear contrast between spin up direction which had metallic behavior and spin down direction which had semiconducting behavior with an energy gap equal to 0.043187 Ry. Band structure and density of states plots confirmed this half-metallic nature of FeNbZrSn. Modified Becke-Johnson (mBJ) was used to improve the energy band gap because GGA tends to underestimate it. However, due to limitations in mBJ, the value of the band gap decreased to 0.031672 Ry. Magnetic properties which include total and partial magnetic moments for each atom and for the interstitial region were studied using GGA. This gave a total magnetic moment of 2.94523 μΒ. mBJ was used to calculate magnetic moments in which the total was 2.98898 μΒ. The results were in better agreement with Slater-Pauling rule which predicted that the total magnetic moment equals 3 μΒ. Results confirmed the expected ferromagnetic nature of FeNbZrSn.
dc.identifier.urihttps://hdl.handle.net/20.500.11888/20887
dc.language.isoen
dc.publisherAn-Najah National University
dc.supervisorAbu-Jafar, Mohammed
dc.titleSTUDYING THE STRUCTURAL, ELECTRONIC, MAGNETIC AND ELASTIC PROPERTIES OF THE QUATERNARY HEUSLER COMPOUND FENBZRSN
dc.title.alternativeدراسة الخصائص التركيبية، الإلكترونية، المغناطيسية والمرونية لمركب هزلر الرباعي FeNbZrSn
dc.typeThesis
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