STUDYING THE STRUCTURAL, ELECTRONIC, MAGNETIC AND ELASTIC PROPERTIES OF THE QUATERNARY HEUSLER COMPOUND FENBZRSN
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Date
2026-01-11
Authors
Nassar, Ayman
Journal Title
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Publisher
An-Najah National University
Abstract
The 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 KohnSham 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.