Rh2CoX (X=Al, Ga ve In) Bileşiklerinin Yapısal, Elastik, Elektronik ve Manyetik Özellikleri

Year 2021, , 505 - 514, 30.12.2021

Ziya Merdan , Fadime Irmak Balmumcu

https://doi.org/10.54287/gujsa.1009605

Abstract

Bu çalışmada full Heusler tipi Rh2CoX (X=Al, Ga ve In) bileşiklerinin yapısal özellikleri yoğunluk fonksiyonel teorisi kullanılarak incelenmiştir. Rh2CoX (X=Al, Ga ve In) bileşikleri için hesaplanan örgü sabiti ve magnetizasyon değerleri literatür sonuçları ile uyumludur. Literatürde mevcut olan bulgulara ilaveten ab-initio toplam enerji hesaplamaları yapan VASP programı ile yeni veriler eklenmiş ve bileşiklerin bant, DOS yapıları ve elektronik özellikleri üzerine yoğunlaşılmıştır. Ayrıca bileşikler için elastik sabitler hesaplanmıştır ve elde edilen elastik sabitler bu bileşiklerin mekanik kararlı yapıda olduklarını göstermektedir. 

Keywords

Elektronik Yapı, Full Heusler Bileşikleri, DFT, Elastik Özellik, GGA-PBE

Rh2CoX (X=Al, Ga and In) Compounds Structural, Elastic, Electronic and Magnetic Properties

Abstract

Density functional theory was used to investigate the structural properties of full Heusler type Rh2CoX (X=Al, Ga ve In) compounds in the present study. When the calculated lattice constant and magnetization values for Rh2CoX (X=Al, Ga ve In) compounds are consistent with the literature results. In addition to the previously published findings, new data were added using the VASP program, which performs ab-initio total energy calculations and focuses on the band, DOS structures and electronic properties of the compounds. Furthermore, elastic constants for the compounds were calculated, and it was showed that these compounds were mechanically stable using the elastic constants obtained.

Keywords

Electronic Structure, Full Heusler Compunds, DFT, Elastic Property, GGA-PBE

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