Ru2FeGa Heusler alaşımının yapısal, elektronik, elastik ve fonon özelliklerinin ilk prensip çalışması

Year 2017, , 1505 - 1511, 01.12.2017

Abdullah Candan

https://doi.org/10.16984/saufenbilder.324124

Cited By: 1

Abstract

Heusler tipi
alaşımlar ferromanyetiktir
ve ilginç manyetik özellikler göstermelerinden dolayı spin-elektronik ve magneto-elektronik
uygulamalar için ideal malzeme grubudur. L2₁
kristal yapısındaki Ru₂FeGa Heusler alaşımının yapısal, elektronik,
elastik ve fonon özellikleri, yoğunluk fonksiyonel teorisi (DFT) içerisinde genelleştirilmiş eğim
yaklaşımı (GGA) metodu kullanılarak analiz
edildi. Ru₂FeGa alaşımının hesaplanan örgü sabiti ve manyetik
momenti, teorik sonuç ile iyi bir şekilde uyumludur. Bant yapısının analizi, Ru₂FeGa’nın
metalik olduğunu ortaya koymaktadır. Ayrıca, bu alaşım için Bulk modülü (B), Shear
modülü (G), B/G oranı, Young modülü (E) ve tek kristal elastik sabitler (C_ij) hesaplandı. Fonon
dağılım eğrileri, yoğunluk fonksiyonel pertürbasyon teorisinin ilk prensip
doğrusal tepki yaklaşımı kullanılarak elde edildi.

Keywords

Tam Heusler alaşımlar, DFT, elastik sabitler, fonon eğrileri

First-Principle study of structural, electronic, elastic and phonon properties of Ru2FeGa Heusler alloy

Abstract

Heusler type alloys are ferromagnetic and are the ideal material for spin-electronic
and magneto-electronic applications due to their interesting magnetic
properties. The structural, electronic,
elastic and phonon properties of the Ru₂FeGa Heusler alloy in L21
crystal structure have been analyzed handling density functional theory (DFT) in
the Generalized Gradient Approximation (GGA) method. The calculated lattice
constant and magnetic moment of Ru₂FeGa alloy is in good agreement
with theoretical result. The analysis of the band structure reveal that Ru₂FeGa
is metallic. Furthermore we also calculated the Bulk
modulu (B), Shear
modulu (G), B/G ratio, Young modulu (E) and unique-crystal elastic constants (C_ij) for this alloy. Phonon-dispersion curve has been
obtained using the first principle linear-response touch of the
density-functional perturbation theory.

Keywords

Full Heusler alloys, Density functional theory, elastic constants, phonon curves

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