- Gazi University Journal of Science Part A: Engineering and Innovation
- Vol: 9 Issue: 4
- Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 S...
Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels
Authors : Evren Görkem Özdemir
Pages : 452-460
Doi:10.54287/gujsa.1185023
View : 10 | Download : 3
Publication Date : 2022-12-31
Article Type : Research
Abstract :Half-metallic properties of NbAl2F4 spinel and semiconductor characteristics of TcAl2F4 spinel were investigated with the help of the WIEN2k program. NbAl2F4 spinel shows a metallic character in the up-electron states, while it has a semiconductor nature in the down-electron states. In NbAl2F4 spinel, the Eg bandgaps were calculated in GGA and GGA+mBJ 1.551 eV and 1.622 eV, respectively. The EHM half-metallic bandgaps were obtained 0.410 eV and 0.422 eV, respectively. In the up-spin states of TcAl2F4 spinel, Eg values were obtained 1.199 eV and 1.447 eV for the GGA and GGA+mBJ methods, respectively, while they were obtained 1.281 eV and 1.519 eV in the down-spin states, respectively. When GGA+mBJ is used, it is easily observed that the semiconductor characters increase. Total magnetic moments of NbAl2F4 and TcAl2F4 spinels were calculated 6.00 µB/cell and 10.0 µB/cell, respectively. When both electronic and magnetic moment values are carefully examined, NbAl2F4 and TcAl2F4 spinels can be used as alternative compounds in spintronic applications.Keywords : Spinel, NbAl2F4, GGA+mBJ, Half-metallic, TcAl2F4