STRUCTURAL, ELECTRONIC, MAGNETIC, AND ELASTIC PROPERTIES OF THE FULL-HEUSLER COMPOUNDS: Sc2ZrAl, Sc2ZrIn USING FP-LAPW METHOD.
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Date
2024-07-03
Authors
Gharabah, Ruba
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Publisher
An-Najah National University
Abstract
Structural, electronic, elastic, and magnetic properties of the Full-Heusler Compounds: Sc2ZrAl, Sc2ZrIn have been investigated and examined by utilizing full potential linearized augmented plane wave method (FP-LAPW). This method provides more accurate estimations of the electronic structure of atoms. We have used the Density Functional Theory (DFT), which is a computational quantum mechanical modelling method being implemented in the WIEN2k package. FP-LAPW method is an application of Kohn-Sham (DFT), which typically goes with the study of core and valence electrons, the ground state density, total energy, and Kohn-Sham eigenvalues (energy bands) of a many-electron system. Structural parameters (bulk modulus, lattice parameters and first pressure derivatives) have been investigated by applying the generalized gradient approximation (PBE-GGA). Also, the modified Becke-Johnson (mBJ) was used computationally to develop and enhance the calculated value of energy band gap for these compounds. Mechanically, we identified that the normal full-Heusler compounds Sc2ZrAl and Sc2ZrIn were stable, while the inverse full-Heusler compounds Sc2ZrAl and Sc2ZrIn were unstable. This result agrees with previous studies.