Structural, electronic, magnetic and elastic properties of xenon-based fluoroperovskites XeMF<sub>3</sub> (M = Ti, V, Zr, Nb) <i>via</i> DFT studies
Abdullah AbdullahDepartment of Physics, Kohat University of Science and Technology Kohat, 26000, PakistanMuhammad SajjadDepartment of Physics, Kohat University of Science and Technology Kohat, 26000, PakistanUmar Ayaz KhanHamid UllahDepartment of Physics, Riphah International University, Lahore Campus, PakistanAiyeshah AlhodaibDepartment of Physics, College of Science, Qassim University, Buraydah 51452, Saudi ArabiaMongi AmamiDepartment of Chemistry, College of Sciences, King Khalid University, P.O. Box 9004, Abha, Saudi ArabiaVineet TirthMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Kingdom of Saudi ArabiaAbid ZamanDepartment of Physics, Riphah International University Islamabad, 44000, PakistanShazia
2022en
ABI
Аннотация
(M = Ti, V, Zr, Nb) have been studied using density functional theory. The structural study reveals that all the perovskites have stable structures. A half-metallic nature is observed due to the presence of a band gap in only the spin-down channel. The result indicates that the considered compounds are ferromagnetic materials with integer magnetic moments. The elastic parameters were studied to obtain their elastic properties. It is noted that all compounds have an anisotropic nature and show ductility. The optical characteristics show that these compounds are good optical absorbers at high energy. Furthermore, we suggest that these compounds could be good candidates for spintronic and optoelectronic devices.
Перевод пока недоступен
Идентификаторы
Цитирования и источники
Цитирований: 13Использованных источников: 0