Ab-initio calculations of structural, electronic, and magnetic properties of Li based heusler compounds
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Tarih
2024
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Nova Science Publishers, Inc.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In 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.
Açıklama
Anahtar Kelimeler
Density functional theory, Electronic properties, Heusler compounds, Li, Magnetic properties, Many-body theory, Structural properties, Wien2k
Kaynak
Methods and Applications of Ab-Initio Calculations
