Investigation of Mechanical Properties and the Electronic and Magnetic Behavior of Silver-Based Ferrite Chalcogenides Ag3FeCh4 (Ch = S and Se).

Sürücü, Gökhan
In this study, to obtain the mechanical properties and the electronic and magnetic behavior of silver-based ferrite chalcogenides Ag3FeCh4 (Ch = S and Se), first principles computations within generalized gradient approximation have been performed. They conform P4 ̅3m space group with 215 space number which have sulvanite type simple cubic structure. At the beginning, in order to determine most suitable magnetic order, A, C and G type antiferromagnetic (AFM) and ferromagnetic (FM) phases have been considered. Consequently, it has been deduced that, the most stable magnetic phases for Ag3FeS4 and Ag3FeSe4 compounds are A-type AFM and FM respectively. After that, to understand electronic behavior of our materials, spin polarized electronic band structures with total (TDOS) and orbital projected partial density of states (PDOS) have been calculated and plotted. From the band structures, it has been understood that Ag3FeS4 has metallic and Ag3FeSe4 has half-metallic character with zero band gap. Also, the compounds have negative formation enthalpies and mechanically satisfy Born-Huang criteria. Therefore, they are mechanically stable and structurally synthesizable.
Turkish Physical Society 36.nd International Physics Congress


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Citation Formats
G. Sürücü, “Investigation of Mechanical Properties and the Electronic and Magnetic Behavior of Silver-Based Ferrite Chalcogenides Ag3FeCh4 (Ch = S and Se).,” presented at the Turkish Physical Society 36.nd International Physics Congress, İstanbul, Türkiye, 2020, Accessed: 00, 2021. [Online]. Available: