Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/57668
Title: Semiconducting characteristic of antiferromagnetic Al4X3Mn (X = P, As and Sb) compounds with Ab initio simulation methods
Authors: Yıldız, Buğra
Erkişi, Aytaç
Abstract: This research reports the electronic characteristics of ternary aluminium-based Al4X3Mn (X=P, As and Sb) compounds for the most stable magnetic order which is A-type antiferromagnetic. The related systems are comforming 215 space number with P-43m space group which is simple cubic crystal structure. The computations in this research have been done within the framework of Density Functional Theory. The calculations utilized Perdew-Burke-Ernzerhof type correlation functionals within the meta-generalized gradient approximation. For considered four different type magnetic orders, the visualized volume-energy plots and the calculated formation energy values imply that the magnetic nature of these compositions is A-type antiferromagnetic. Besides, the investigated electronic natures in the detected stable magnetic phase of these systems are semiconductor since the band gaps were observed in their electronic band structures and density of states (Eg = 0.36 eV for Al4P3Mn, Eg = 0.33 eV for Al4As3Mn, and Eg = 0.18 eV for Al4Sb3Mn).
URI: https://doi.org/10.16984/saufenbilder.1339685
https://search.trdizin.gov.tr/yayin/detay/1233712
https://hdl.handle.net/11499/57668
ISSN: 1301-4048
2147-835X
Appears in Collections:Fen Fakültesi Koleksiyonu
TR Dizin İndeksli Yayınlar Koleksiyonu / TR Dizin Indexed Publications Collection

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