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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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