Theoretical investigation of the structural, electronic, elastic and thermodynamic properties of Ti2RuSn reverse-Heusler alloy in XA structure

Year 2022, , 1496 - 1505, 01.09.2022

Erol Albayrak

https://doi.org/10.21597/jist.1098744

Cited By: 2

Abstract

Structural, magnetic, electronic and elastic properties of the ternary Ti2RuSn alloy in reverseHeusler (XA) structure were investigated using density functional theory and generalized grandyent
approach. It was seen that the calculated optimized lattice constant, total magnetic moment and electronic band structure were compatible with the available data in the literature. From the spin polarized band calculation, it was predicted that the Ti2RuSn alloy has a band gap of 0.405 eV in the spin-down orientation, while it shows metallic properties in the spin-up orientation and therefore has a semi-metallic ferromagnetic nature. The results of the second order elastic constants were found to meet the Born mechanical stability criteria for this alloy and to be mechanically stable. In addition, it was determined that this alloy, which has a B/G ratio of 3.23 according to Pugh criteria, has a ductile nature due to its greater than 1.75 limit and exhibits anisotropic behavior due to its anisotropy factor (A) of 2.88. It can be said that the investigated alloy is a promising candidate for spin electronics applications.

Keywords

Density functional theory, elastic properties, inverse-Heusler, semi-metallic materials.

XA yapıdaki Ti2RuSn ters-Heusler alaşımının yapısal, elektronik, elastik ve termodinamik özelliklerinin teorik olarak incelenmesi

Abstract

Ters-Heusler (XA) yapıdaki üçlü Ti2RuSn alaşımının bazı yapısal özellikleri, manyetikliği, elektronik yapısı ve ayrıca elastisitesi DFT olarak bilinen yoğunluk fonksiyonel teorisi içerisinde yer alan genelleştirilmiş grandyent kabulleri kullanılarak incelenmiştir. Hesaplanan optimize edilmiş örgü sabitinin, toplam manyetik momentin ve elektronik bant yapısının literatürde yer alan mevcut verilerle uyumlu olduğu
görüldü. Spin polarize bant hesaplamasından, Ti2RuSn alaşımı spin-aşağı yöneliminde 0.405 eV'luk bir yasak enerji aralığına sahipken, spin-yukarı yöneliminde metalik özellik göstermekte olduğu ve bundan dolayı yarı metalik ferromanyetik bir doğaya sahip olduğu tahmin edildi. İkinci dereceden elastik sabitlerinin sonuçlarının, bu alaşım için Born mekanik kararlılık kriterlerini karşıladığı ve mekanik olarak kararlı olduğu anlaşıldı. Ayrıca, Pugh kriterlerine göre B/G oranı 3.23 olan bu alaşımın 1.75 sınırından büyük olması nedeniyle sünek bir doğaya sahip olduğu ve anizotropi faktörü (A) 2.88 olması nedeniyle anizotropik davranış gösterdiği tespit edildi. İncelenen bu alaşımın spin elektroniği uygulamaları için umut verici bir aday olduğu söylenebilir.

Keywords

Yoğunluk fonksiyonel teori, elastik özellikler, ters-Heusler, yarı metalik malzemeler.

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