HUBBARD DÜZELTMESİ ALTINDA TEK KATMANLI Fe3GeTe2'NİN ELEKTRONİK ÖZELLİKLERİ


Yıldız Şengüler G., Moğulkoç Y., Moğulkoç A.

9th International Conference on Superconductivity and Magnetism, Muğla, Türkiye, 27 Nisan - 04 Mayıs 2024, ss.682

  • Yayın Türü: Bildiri / Özet Bildiri
  • Basıldığı Şehir: Muğla
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.682
  • Ankara Üniversitesi Adresli: Evet

Özet

Density Functional Theory (DFT) is a method in theoretical chemistry and physics used to calculate the electronic structures of atoms and molecules. However, DFT encounters difficulties, especially in systems such as transition metals and locally magnetic materials, where standard applications often yield inaccurate results due to the inability to accurately model electron interactions. The Hubbard correction is employed to enhance DFT results in such systems. Specifically, it is utilized to better characterize electron interactions in systems containing transition metals. This correction involves introducing a parameter called the Hubbard U term, which is employed to model the Coulomb interaction between electrons within the same atom. By incorporating this term into standard DFT results, the electronic structures of systems such as transition metals and local-magnetic materials can be more accurately calculated. Thus, Hubbard correction improves the accuracy of DFT and provides a more comprehensive description of the electronic properties in these systems. In this study, we investigate how the electronic band structures of monolayer Fe3GeTe2 structure change under Hubbard correction using first-principles calculations employing the Generalized Gradient Approximation (GGA)- Perdew-Burke-Ernzerhof exchange correlation functional (PBE) and HSE06 hybrid functional methods.