Yıl 2019, Cilt 9 , Sayı 3, Sayfalar 505 - 514 2019-07-15

Investigation of Physical Properties of the BaRu2As2 by Using Density Functional Theory
BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi

Ertuğrul Karaca [1]


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(EF)) is 1.79 states/eV and N(EF) 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.

BaRu2As2 bileşiğinin yapısal, elektronik, fonon ve süperiletkenlik özellikleri ab initio pseudopotansiyel metodu kullanılarak incelendi. Elektronik hesaplamaların sonucunda, Fermi enerjisi durum yoğunluğu (N(EF)) 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.  


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Orcid: 0000-0003-4451-4989
Yazar: Ertuğrul Karaca (Sorumlu Yazar)
Kurum: SAKARYA ÜNİVERSİTESİ
Ülke: Turkey


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Yayımlanma Tarihi : 15 Temmuz 2019

Bibtex @araştırma makalesi { gumusfenbil500656, journal = {Gümüşhane Üniversitesi Fen Bilimleri Enstitüsü Dergisi}, issn = {2146-538X}, address = {}, publisher = {Gümüşhane Üniversitesi}, year = {2019}, volume = {9}, pages = {505 - 514}, doi = {10.17714/gumusfenbil.500656}, title = {BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi}, key = {cite}, author = {Karaca, Ertuğrul} }
APA Karaca, E . (2019). BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi. Gümüşhane Üniversitesi Fen Bilimleri Enstitüsü Dergisi , 9 (3) , 505-514 . DOI: 10.17714/gumusfenbil.500656
MLA Karaca, E . "BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi". Gümüşhane Üniversitesi Fen Bilimleri Enstitüsü Dergisi 9 (2019 ): 505-514 <https://dergipark.org.tr/tr/pub/gumusfenbil/issue/46153/500656>
Chicago Karaca, E . "BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi". Gümüşhane Üniversitesi Fen Bilimleri Enstitüsü Dergisi 9 (2019 ): 505-514
RIS TY - JOUR T1 - BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi AU - Ertuğrul Karaca Y1 - 2019 PY - 2019 N1 - doi: 10.17714/gumusfenbil.500656 DO - 10.17714/gumusfenbil.500656 T2 - Gümüşhane Üniversitesi Fen Bilimleri Enstitüsü Dergisi JF - Journal JO - JOR SP - 505 EP - 514 VL - 9 IS - 3 SN - 2146-538X- M3 - doi: 10.17714/gumusfenbil.500656 UR - https://doi.org/10.17714/gumusfenbil.500656 Y2 - 2019 ER -
EndNote %0 Gümüşhane Üniversitesi Fen Bilimleri Enstitüsü Dergisi BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi %A Ertuğrul Karaca %T BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi %D 2019 %J Gümüşhane Üniversitesi Fen Bilimleri Enstitüsü Dergisi %P 2146-538X- %V 9 %N 3 %R doi: 10.17714/gumusfenbil.500656 %U 10.17714/gumusfenbil.500656
ISNAD Karaca, Ertuğrul . "BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi". Gümüşhane Üniversitesi Fen Bilimleri Enstitüsü Dergisi 9 / 3 (Temmuz 2019): 505-514 . https://doi.org/10.17714/gumusfenbil.500656
AMA Karaca E . BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi. Gümüşhane Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2019; 9(3): 505-514.
Vancouver Karaca E . BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi. Gümüşhane Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2019; 9(3): 514-505.