Yıl 2016, Cilt 20 , Sayı 3, Sayfalar 591 - 595 2016-09-02

L12 fazda Rh3La bileşiğinin ab inito çalışması
Ab inito study of Rh3La compound in L12 phase

Osman Örnek [1]


Rh3La bileşiğinin yapısal, elastik, elektronik ve fonon özelliklerini yoğunluk fonksiyonel teorisi ile incelenmiştir. Bu bileşiğin hesaplanan örgü sabiti eldeki veri ile uyum içindedir. Rh3La bileşiği için L12 fazda ki elastik sabitleri (C11, C12 ve C44) enerji-strain metodu kullanılarak hesaplanmıştır. Bu elastik sabitleri mekanik kararlılık şartlarını karşılıyor ve Rh3La bileşiğinin sünekliği Pugh kriterleri tarafından doğrulanmıştır. L12-Rh3La bileşiğinin sunulan elektronik bant yapısı metalik karaktere sahip olduğunu göstermiştir. Bu bileşiği fonon özellikleri yoğunluk fonksiyonel pertürbasyon terorisi kullanılarak elde edilmiştir. Son olarak, sıcaklığa karşı sabit hacimde ısı sığası yarı-harmonik yaklaşımı kullanılarak hesaplandı ve tartışıldı.

The structural, elastic, electronic and phonon properties of Rh3La compound within density functional theory have been investigated. The calculated lattice constant for this compound is in good agreement with the available data. The elastic constants (C11, C12 and C44) in L12 phase for Rh3La compound are calculated using the energy-strain method. These calculated elastic constants satisfy the mechanical stability criterion and the ductility of Rh3La is predicted by Pugh’s criterion. The present electronic band structure calculations predict that the L12-Rh3La compound has metallic characters. Phonon properties of this compound have been obtained using the density-functional perturbation theory. Finally specific heat at constant volume versus temperature is calculated and discussed using the quasi harmonic approximation.  

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Bölüm Araştırma Makalesi
Yazarlar

Yazar: Osman Örnek

Tarihler

Başvuru Tarihi : 11 Temmuz 2016
Kabul Tarihi : 17 Ekim 2019
Yayımlanma Tarihi : 2 Eylül 2016

Bibtex @ { saufenbilder270015, journal = {Sakarya University Journal of Science}, issn = {1301-4048}, eissn = {2147-835X}, address = {}, publisher = {Sakarya Üniversitesi}, year = {2016}, volume = {20}, pages = {591 - 595}, doi = {10.16984/saufenbilder.44024}, title = {Ab inito study of Rh3La compound in L12 phase}, key = {cite}, author = {Örnek, Osman} }
APA Örnek, O . (2016). Ab inito study of Rh3La compound in L12 phase. Sakarya University Journal of Science , 20 (3) , 591-595 . DOI: 10.16984/saufenbilder.44024
MLA Örnek, O . "Ab inito study of Rh3La compound in L12 phase". Sakarya University Journal of Science 20 (2016 ): 591-595 <http://www.saujs.sakarya.edu.tr/tr/issue/25594/270015>
Chicago Örnek, O . "Ab inito study of Rh3La compound in L12 phase". Sakarya University Journal of Science 20 (2016 ): 591-595
RIS TY - JOUR T1 - Ab inito study of Rh3La compound in L12 phase AU - Osman Örnek Y1 - 2016 PY - 2016 N1 - doi: 10.16984/saufenbilder.44024 DO - 10.16984/saufenbilder.44024 T2 - Sakarya University Journal of Science JF - Journal JO - JOR SP - 591 EP - 595 VL - 20 IS - 3 SN - 1301-4048-2147-835X M3 - doi: 10.16984/saufenbilder.44024 UR - https://doi.org/10.16984/saufenbilder.44024 Y2 - 2019 ER -
EndNote %0 Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi Ab inito study of Rh3La compound in L12 phase %A Osman Örnek %T Ab inito study of Rh3La compound in L12 phase %D 2016 %J Sakarya University Journal of Science %P 1301-4048-2147-835X %V 20 %N 3 %R doi: 10.16984/saufenbilder.44024 %U 10.16984/saufenbilder.44024
ISNAD Örnek, Osman . "Ab inito study of Rh3La compound in L12 phase". Sakarya University Journal of Science 20 / 3 (Eylül 2016): 591-595 . https://doi.org/10.16984/saufenbilder.44024
AMA Örnek O . Ab inito study of Rh3La compound in L12 phase. SAUJS. 2016; 20(3): 591-595.
Vancouver Örnek O . Ab inito study of Rh3La compound in L12 phase. Sakarya University Journal of Science. 2016; 20(3): 595-591.