STRUCTURAL, ELECTRONIC, MAGNETIC, AND ELASTIC PROPERTIES OF THE FULL-HEUSLER COMPOUNDS: Sc2ZrAl, Sc2ZrIn USING FP-LAPW METHOD.

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dc.contributor.authorGharabah, Ruba
dc.date.accessioned2024-08-24T20:27:56Z
dc.date.available2024-08-24T20:27:56Z
dc.date.issued2024-07-03
dc.description.abstractStructural, 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.
dc.identifier.urihttps://hdl.handle.net/20.500.11888/19431
dc.language.isoen
dc.publisherAn-Najah National University
dc.supervisorAbu-Jafar, Mohammed
dc.supervisorFarout, Mahmoud
dc.titleSTRUCTURAL, ELECTRONIC, MAGNETIC, AND ELASTIC PROPERTIES OF THE FULL-HEUSLER COMPOUNDS: Sc2ZrAl, Sc2ZrIn USING FP-LAPW METHOD.
dc.title.alternativeالخصائص التركيبية، الإلكترونية ،المغناطيسية، و المرونية لمركبات هيزلر التامة:Sc2ZrAl, Sc2ZrIn باستخدام طريقة الجهد التام
dc.typeThesis
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