BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi

Year 2019, Volume: 9 Issue: 3, 505 - 514, 15.07.2019

Ertuğrul Karaca

https://doi.org/10.17714/gumusfenbil.500656

Abstract

BaRu₂As₂
bileşiğinin yapısal, elektronik, fonon ve süperiletkenlik özellikleri ab initio
pseudopotansiyel metodu kullanılarak incelendi. Elektronik hesaplamaların
sonucunda, Fermi enerjisi durum yoğunluğu (N(E_F)) 1.79 durum/eV
olarak bulundu ve Fermi enerjisi civarında en büyük katkı Ru 4d ve As 4p
orbitallerinden kaynaklandığı gözlemlendi. Bu bileşiğin fonon dağılım
eğrilerinin ve fonon durum yoğunluğunun hesaplaması doğrusal tepki metodu
kullanılarak yapıldı. Fonon dağılım eğrileri ve fonon durum yoğunluğu sonuçları
BaRu₂As₂ bileşiğinin dinamik kararlı olduğunu gösterdi.
Ayrıca doğrusal tepki metodu ve Migdal-Eliashberg yaklaşımı kullanılarak BaRu₂As₂
bileşiğinin elektron-fonon matris elemanları hesaplandı. Bu matris elemanları
yardımıyla BaRu₂As₂ bileşiği için ortalama elektron-fonon
etkileşim parametresi λ = 0.21 gibi zayıf bir etkileşim olarak bulundu. Bu sonuç
incelenen bileşikte elektron-fonon etkileşiminin çok küçük olduğunu
göstermektedir. Bu düşük λ değeri incelenen bileşikte 0.1 K değerine
kadar geleneksel süperiletkenlik gözlemlenememesini açıklamaktadır.  

Keywords

Elektronik Özellikler, Fononlar, Süperiletkenlik, Yoğunluk Fonksiyonel Teori

Investigation of Physical Properties of the BaRu2As2 by Using Density Functional Theory

Abstract

Ab initio
pseudopotential calculations have been made to investigate structural,
electronic, vibrational, and superconducting properties of BaRu₂As₂.
Electronic results show that the calculated density of states at the Fermi
level (N(E_F)) is 1.79 states/eV and N(E_F) is mainly
contributed by Ru 4d states and As 4p states. A linear response approach is
used to determine phonon dispersion curves and phonon density of states for this
compound. The phonon dispersion curves and phonon density of states indicate
the optimized structure of BaRu₂As₂ is dynamically
stable. Furthermore, the linear response method and theMigdal-Eliashberg
approach have been used to calculate electron-phonon matrix elements for BaRu₂As₂.
By using these matrix elements, the average electron-phonon coupling parameter
is found to be weak strength such as λ=0.21 . This result
confirms that very small electron-phonon interaction occurring in this
compound. This low value of (λ) explains the absence of conventional
superconductivity up to 0.1 K in this compound.

Keywords

Electronic properties, Phonons, Superconductivity, Density Functional Theory

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