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First-Principle Investigations of (Ti1 – xVx)2FeGa Аlloys. A Study on Structural, Мagnetic, Еlectronic, and Еlastic Рroperties     
Yazarlar
Doç. Dr. Osman ÖRNEK
Kırşehir Ahi Evran Üniversitesi, Türkiye
Doç. Dr. Ahmet İYİGÖR
Kırşehir Ahi Evran Üniversitesi, Türkiye
Ahmet Sefa Meriç
Doç. Dr. Murat ÇANLI
Türkiye
Doç. Dr. Mustafa ÖZDURAN
Türkiye
Nihat Arıkan
Türkiye
Özet
Abstract: The structural, magnetic, electronic and elastic properties of ternary and quaternary (Ti1 ‒ xVx)2FeGa alloys with inverse-Heusler (XA) structure were investigated at x = 0, 0.25, 0.50, 0.75, and 1. The crystal structures of (Ti1 – xVx)2FeGa compounds are cubic (space group: F43m) with Hg2CuTi prototype for x = 0 and 1. At x = 0.5 the structure is also cubic (space group: F43m) with LiMgPdSn protype, while it is tetragonal (space group: P4m2) at x = 0.25 and 0.75. Calculated optimized lattice parameters (a and c), bulk modulus (B), and elastic constants (Cij) are consistent with the available data in the literature. Total and partial magnetic moments of (Ti1 – xVx)2FeGa alloys were obtained. An increase in the total magnetic moment values were observed upon addition of V to the Ti2FeGa alloy. From spin polarized band calculations, Ti2FeGa, (Ti0.75V0.25)2FeGa, TiVFeGa, and V2FeGa have a minority-spin energy gap of 0.65, 0.38, 0.83, and 0.64 eV, respectively, and they are guessed as half-metallic ferromagnets. According to the results of second-order elastic constants, these compounds met the Born mechanical stability criteria. In addition, according to Pugh criteria, it was found that they have a ductile structure and show anisotropic behavior.
Anahtar Kelimeler
ab initio calculations | band calculations | Heusler phase | mechanical properties
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı Russian Journal of Physical Chemistry A
Dergi ISSN 0036-0244
Dergi Tarandığı Indeksler SCI-Expanded
Dergi Grubu Q3
Makale Dili İngilizce
Basım Tarihi 12-2021
Cilt No 95
Sayı 13
Sayfalar 2592 / 2599
Doi Numarası 10.1134/S003602442113015X
Makale Linki http://dx.doi.org/10.1134/s003602442113015x