Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels

ÖZDEMİR, Evren Görkem

doi:10.54287/gujsa.1185023

Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels

Evren Görkem ÖZDEMİR (Gazi Üniversitesi, Fen Fakültesi, Fizik Bölümü, Ankara, Türkiye)

Gazi University Journal of Science Part A: Engineering and Innovation

2 0

Yıl: 2022 Cilt: 9 Sayı: 4 Sayfa Aralığı: 452 - 460 Metin Dili: İngilizce DOI: 10.54287/gujsa.1185023 İndeks Tarihi: 06-01-2023

Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels

Öz:

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.

Anahtar Kelime: Spinel NbAl2F4 GGA+mBJ Half-metallic TcAl2F4

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

Ali, M. A., Ullah, R., Abdullah, S., Khan, M. A., Murtaza, G., Laref, A., & Kattan, N. A. (2021). An investigation of half-metallic variant perovskites A2NbCl6 (A= K, Rb) for spintronic based applications. Journal of Solid State Chemistry, 293, 121823. doi:10.1016/j.jssc.2020.121823
Birsan, A., & Kuncser, V. (2022). Half-metallic properties of Zr2CrAl ferrimagnetic full-Heusler compound, investigated in tetragonal, orthorhombic and rhombohedral crystal structures. Journal of Alloys and Compounds, 900, 163491. doi:10.1016/j.jallcom.2021.163491
Blaha, P., Schwarz, K., Tran, F., Laskowski, R., Madsen, G. H. K., & Marks, L. D. (2020). WIEN2k: an APW+lo program for calculating the properties of solids. The Journal of Chemical Physics, 152, 074101. doi:10.1063/1.5143061
Blaha, P., Schwarz, K., Madsen, G. K. H., Kvasnicka, D., Luitz, J., Laskowski, R., Tran, F., & Marks, L. D. (2022) WIEN2k An Augmented Plane Wave Local Orbitals Program for Calculating Crystal Properties. Vienna University of Technology Institute of Materials Chemistry, Vienna, Austria. ISBN 3-9501031-1-2 PDF
Bouhbou, M., Moubah, R., Bakkari, K., Zaari, H., Sabrallah, A., Khelfaoui, F., Mliki, N., Abid, M., Belayachi, A., & Lassri, H. (2019). Magnetic, half-metallicity and electronic studies of Cd1-xZnxCr2Se4 chromium selenospinels. Journal of Magnetism and Magnetic Materials, 476, 86-91. doi:10.1016/j.jmmm.2018.12.063
de Groot, R. A., Mueller, F. M., van Engen, P. G., & Buschow, K. H. J. (1983). New class of materials: half-metallic ferromagnets. Physical Review Letters, 50(25), 2024-2027. doi:10.1103/PhysRevLett.50.2024
Hirohata, A., Yamada, K., Nakatani, Y., Prejbeanu, I.-L., Diény, B., Pirro, P., & Hillebrands, B. (2020). Review on spintronics: Principles and device applications. Journal of Magnetism and Magnetic Materials, 509, 166711. doi:10.1016/j.jmmm.2020.166711
Khanal, P., Zhou, B., Andrade, M., Mastrangelo, C., Habiboglu, A., Enriquez, A., Fox, D., Warrilow, K., & Wang, W.-G. (2022). Enhanced magnetoresistance in perpendicular magnetic tunneling junctions with MgAl2O4 barrier. Journal of Magnetism and Magnetic Materials, 563, 169914. doi:10.1016/j.jmmm.2022.169914
Mahmood, Q., Nazir, G., Alzahrani, J., Kattan, N. A., Al-Qaisi, S., Albalawi, H., Mera, A., Mersal, G. A. M., Ibrahim, M. M., & Amin, M. A. (2022). Room temperature ferromagnetism and thermoelectric behavior of calcium based spinel chalcogenides CaZ2S4 (Z= Ti, V, Cr, Fe) for spintronic applications. Journal of Physics and Chemistry of Solids, 167, 110742. doi:10.1016/j.jpcs.2022.110742
Murnaghan, F. D. (1944). The Compressibility of Media under Extreme Pressure. Proceedings of the National Academy of Sciences, 30(9) 244-247. doi:10.1073/pnas.30.9.244
Nadeem, A., Bashir, A. I, Azam, S., Rahman, A. U., & Iqbal, M. A. (2022). First-principles quantum analysis on the role of V-doping on the tuning of electronic and optical properties of spinel oxides MnTi2O4. Materials Science & Engineering B, 278, 115643. doi:10.1016/j.mseb.2022.115643
Nazar, M., Nasarullah, Aldaghfag, S. A., Yaseen, M., Ishfaq, M., Khera, R. A., Noreen, S., & Abdellattif, M. H. (2022). First-principles calculations to investigate structural, magnetic, optical, electronic and thermoelectric properties of X2MgS4 (X= Gd, Tm) spinel sulfides. Journal of Physics and Chemistry of Solids, 166, 110719. doi:10.1016/j.jpcs.2022.110719
Patel, P. D., Pandya, J., Shinde, S., Gupta, S. D., & Jha, P. K. (2022). Robust half metallic ferrimagnetic behavior and thermoelectric response of newly discovered Full-Heusler compound Mn2SiRh: DFT study. Materials Today: Proceedings, 67(6), 939-942. doi:10.1016/j.matpr.2022.07.468
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996). Generalized Gradient Approximation Made Simple. Physical Review Letters, 77, 3865. doi:10.1103/PhysRevLett.77.3865
Quiroz, H. P., Calderón, J. A., & Dussan, A. (2020). Magnetic switching control in Co/TiO2 bilayer and TiO2:Co thin films for Magnetic-Resistive Random Access Memories (M-RRAM). Journal of Alloys and Compounds, 840, 155674. doi:10.1016/j.jallcom.2020.155674
Rafiq, M. A., Javed, A., Rasul, M. N., Nadeem, M., Iqbal, F., & Hussain, A. (2022). Structural, electronic, magnetic and optical properties of AB2O4 (A = Ge, Co and B = Ga, Co) spinel oxides. Materials Chemistry and Physics, 257, 123794. doi:10.1016/j.matchemphys.2020.123794
Ravi, S. (2020). Spin transport through silicon using a double perovskite-based magnetic tunnel junction. Superlattices and Microstructures, 147, 106688. doi:10.1016/j.spmi.2020.106688
Saberi, S. H., Baizaee, S. M., & Kahnouji, H. (2014). Electronic structure and magnetic properties of transition-metal (Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag and Cd) doped in GaN nanotubes. Superlattices and Microstructures, 74, 52-60. doi:10.1016/j.spmi.2014.05.013
Shin, B., Park, I. H., & Chung, C. W. (2006). Inductively coupled plasma reactive ion etching of Co2MnSi magnetic films for magnetic random access memory. Studies in Surface Science and Catalysis, 159, 377-380. doi:10.1016/S0167-2991(06)81612-5
Singh, D. J. (1994). Planewaves, Pseudopotentials and the LAPW Method. Kluwer Academic, Boston. doi:10.1007/978-1-4757-2312-0
Tran, F., & Blaha, P. (2009). Accurate band gaps of semiconductors and insulators with a semi-local exchange-correlation potential. Physical Review Letters, 102(22), 226401. doi:10.1103/PhysRevLett.102.226401
Xu, M., Zhang, Q., Tan, Q., Zhang, W., Sang, S., Yang, K., & Ge, Y. (2022). A magnetostrictive BaTiO3-Fe-Ga&PDMS magnetic field sensor: Research on magnetic detection performance. Sensors and Actuators: A. Physical, 335, 113383. doi:10.1016/j.sna.2022.113383
Zhang, J.-M., Duan, J.-P., Huang, Y.-H., & Wei, X.-M. (2022). Effects of the Tc, Ru, Rh and Cd substitution doping on the structural, electronic, magnetic and optical properties of blue P monolayer. Thin Solid Films, 756, 139386. doi:10.1016/j.tsf.2022.139386
Zhang, Z., Sang, L., Huang, J., Chen, W., Wang, L., Takahashi, Y., Mitani, S., Koide, Y., Koizumi, S., & Liao, M. (2020). Enhanced magnetic sensing performance of diamond MEMS magnetic sensor with boron-doped FeGa film. Carbon, 170, 294-301. doi:10.1016/j.carbon.2020.08.049

APA	ÖZDEMİR E (2022). Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels. , 452 - 460. 10.54287/gujsa.1185023
Chicago	ÖZDEMİR Evren Görkem Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels. (2022): 452 - 460. 10.54287/gujsa.1185023
MLA	ÖZDEMİR Evren Görkem Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels. , 2022, ss.452 - 460. 10.54287/gujsa.1185023
AMA	ÖZDEMİR E Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels. . 2022; 452 - 460. 10.54287/gujsa.1185023
Vancouver	ÖZDEMİR E Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels. . 2022; 452 - 460. 10.54287/gujsa.1185023
IEEE	ÖZDEMİR E "Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels." , ss.452 - 460, 2022. 10.54287/gujsa.1185023
ISNAD	ÖZDEMİR, Evren Görkem. "Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels". (2022), 452-460. https://doi.org/10.54287/gujsa.1185023

APA	ÖZDEMİR E (2022). Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels. Gazi University Journal of Science Part A: Engineering and Innovation, 9(4), 452 - 460. 10.54287/gujsa.1185023
Chicago	ÖZDEMİR Evren Görkem Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels. Gazi University Journal of Science Part A: Engineering and Innovation 9, no.4 (2022): 452 - 460. 10.54287/gujsa.1185023
MLA	ÖZDEMİR Evren Görkem Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels. Gazi University Journal of Science Part A: Engineering and Innovation, vol.9, no.4, 2022, ss.452 - 460. 10.54287/gujsa.1185023
AMA	ÖZDEMİR E Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels. Gazi University Journal of Science Part A: Engineering and Innovation. 2022; 9(4): 452 - 460. 10.54287/gujsa.1185023
Vancouver	ÖZDEMİR E Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels. Gazi University Journal of Science Part A: Engineering and Innovation. 2022; 9(4): 452 - 460. 10.54287/gujsa.1185023
IEEE	ÖZDEMİR E "Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels." Gazi University Journal of Science Part A: Engineering and Innovation, 9, ss.452 - 460, 2022. 10.54287/gujsa.1185023
ISNAD	ÖZDEMİR, Evren Görkem. "Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels". Gazi University Journal of Science Part A: Engineering and Innovation 9/4 (2022), 452-460. https://doi.org/10.54287/gujsa.1185023