The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study

Year 2018, Volume: 21 Issue: 4, 927 - 936, 01.12.2018

Aytac Erkisi Gokhan Surucu

https://doi.org/10.2339/politeknik.385443

Cited By: 1

Abstract

Full-Heusler Fe₃M
(M=Al, Ga, Si and Ge) alloys whose crystal structure is DO₃-type disordered structure which conforms to



















 space group, have been
investigated by using Local Spin Density Approximation (LSDA)
and Generalized Gradient Spin Approximation (GGSA) in the Density Functional Theory (DFT) as implemented in VASP (Vienna Ab initio Simulation Package)
software. After the examination of ground states of our materials in DO₃-type structure, their full structural, mechanical properties and electronic band structures have
been investigated and made comparison between LSDA and GGSA. The calculated electronic band structures and total electronic
density of states (DOS) within both of two approximation show that these alloys
have metallic behavior. The calculated elastic constants and estimated
mechanical properties depended on these constants indicate that these alloys
are stable mechanically and have anisotropic behavior. 

Keywords

Full-Heusler; Ab initio calculations, elastic constant, electronic band structure

İlk Prensipler ile DO3-tipi Fe3M (M=Al, Ga, Si ve Ge) Tam Heusler Alaşımlarının İncelenmesi

Abstract

Kristal yapısı DO3-tipi düzensiz yapıda olan ve Fm3̅m uzay grubuna uyan tam-Heusler Fe3M (M=Al, Ga, Si and Ge) alaşımları,Yoğunluk Fonksiyonel Teorisi (DFT) altında Yerel Spin Yoğunluk Yaklaşımı (LSDA) ve Genelleştirilmiş Gradient Spin Yaklaşımı (GGSA) kullanılarak VASP (Vienna Ab initio Simulation Package) yazılımı ile incelenmiştir. DO3-tipi yapıda olan
malzemelerimizin taban durumlarının incelenmesinden sonra tam yapısal, mekaniksel özellikleri ve elektronik band yapıları incelenmiş ve GGSA ve LSDA arasında karşılaştırma yapılmıştır. Her iki yaklaşım içinde hesaplanan elektronik band yapıları ve toplam elektronik durum yoğunlukları (DOS) bu alaşımların metalik davranışa sahip olduklarını göstermektedir. Hesaplanan elastik sabitler ve bu elastik sabitlere bağlı olarak tahmin edilen mekaniksel özellikler bu alaşımların mekaniksel olarak kararlı ve anizotropik davanışa sahip olduklarına işaret eder

Keywords

Full-Heusler; Ab initio calculations, elastic constant, electronic band structure

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