TY - JOUR
T1 - Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation Methods
AU - Yıldız, Buğra
AU - Erkişi, Aytaç
PY - 2024
DA - April
Y2 - 2023
DO - 10.16984/saufenbilder.1339685
JF - Sakarya University Journal of Science
JO - SAUJS
PB - Sakarya University
WT - DergiPark
SN - 2147-835X
SP - 326
EP - 332
VL - 28
IS - 2
LA - en
AB - 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).
KW - Density Functional Theory
KW - Ab-initio Simulation Methods
KW - Semiconductor
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UR - https://doi.org/10.16984/saufenbilder.1339685
L1 - https://dergipark.org.tr/en/download/article-file/3316576
ER -