Ab-initio calculations of structural, electronic, and magnetic properties of Li based heusler compounds

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dc.contributor.authorBalci, Gulten Kavak
dc.contributor.authorAyhan, Seyfettin
dc.date.accessioned2025-02-22T14:10:57Z
dc.date.available2025-02-22T14:10:57Z
dc.date.issued2024
dc.departmentDicle Üniversitesien_US
dc.description.abstractIn today's technology, the basic properties of these materials must be known to benefit from the material that is produced artificially or exists naturally. The material properties of atoms or molecules can be calculated both experimentally and theoretically. Every new research contributes to improving data and new methods that cost less. Schrodinger equation of the structure of atoms and molecules needs to be resolved to determine the physical properties of these systems. However, for a small number of systems it can be analytically solved and for a few systems numerical solutions can be made. In addition, the Schrodinger equation's analytical or numerical solution is not possible for a many-body system because of electron-electron and electron-core interaction. Therefore, some methods are used to analyze the many-body systems. These methods can be listed as the Wave Functions method, Green's Functions method, and density functional theory (DFT). Here, we will focus on the development of density functional theory. The calculation of the electronic structure of crystal structures is made using computer software packaged programs such as ABINIT, SIESTA, VASP, and Wien2k, which are based on Kohn-Sham equations and Ab-initio methods that enable exact solutions of quantum mechanical ground states of electron systems. In this study, the structural, electronic, and magnetic properties of Libased structures will be determined using the density functional theorybased package program called the Wien2k. © 2024 Nova Science Publishers, Inc. All rights reserved.en_US
dc.identifier.endpage59en_US
dc.identifier.isbn979-889113972-5
dc.identifier.isbn979-889113909-1
dc.identifier.scopus2-s2.0-85205593492en_US
dc.identifier.startpage37en_US
dc.identifier.urihttps://hdl.handle.net/11468/29931
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherNova Science Publishers, Inc.en_US
dc.relation.ispartofMethods and Applications of Ab-Initio Calculationsen_US
dc.relation.publicationcategoryKitap Bölümü - Uluslararasıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmzKA_Scopus_20250222
dc.subjectDensity functional theoryen_US
dc.subjectElectronic propertiesen_US
dc.subjectHeusler compoundsen_US
dc.subjectLien_US
dc.subjectMagnetic propertiesen_US
dc.subjectMany-body theoryen_US
dc.subjectStructural propertiesen_US
dc.subjectWien2ken_US
dc.titleAb-initio calculations of structural, electronic, and magnetic properties of Li based heusler compoundsen_US
dc.typeBook Parten_US

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