B2 Kristal Yapıdaki OsAl Bileşiğinin Yapısal, Elektronik, Elastik, Termodinamik ve Fonon Özelliklerinin İncelenmesi
OsAl bileşiğinin yapısal, elektronik, elastik, termodinamik ve fonon özelliklerinin teorik olarak incelenmesi, pseudopotential düzlemsel dalga yöntemiyle yoğunluk-fonksiyonel teoriye dayanan ab initio hesaplamaları yapılarak sunulmuştur. Değiş-tokuş korelasyon enerjisi için Genelleştirilmiş Gradyent Yaklaşımı seçildi. Örgü sabiti, bulk modülü, ikinci dereceden elastik sabitler, elektronik band yapısı ve toplam durum yoğunlukları (DOS) gibi parametreler hesaplandı. Yapılan hesaplamalar CsCl yapıdaki OsAl’nin bir metal olduğunu göstermektedir. Elastik sabitler, zor-zorlanma ilişkisinden türetilmiştir. Fonon dispersiyon eğrileri yoğunluk fonksiyonel pertürbasyon teorisinin ilk prensip lineer tepki yaklaşımı kullanılarak elde edildi.
Anahtar Kelimeler:
Band yapısı, Bulk modülü, Fonon dispersiyon eğrileri, Fonon frekansları, İlk prensip hesaplamaları, Örgü sabiti
The investigation of the structural, electronic, elastic, thermodynamic and phonon properties of OsAl in B2 crystal structure
A theoretical study of structural, electronic, elastic, thermodynamic and phonon properties of OsAl compound is presented by performing ab initio calculations based on density-functional theory using pseudopotential plane wave method. The generalized-gradient approximation (GGA) is chosen for the exchange–correlation energy. The calculated structural parameters, such as the lattice constant, bulk modulus, second-order elastic constants, the electronic band structures and the related total density of states and charge density are presented. The calculations predict that OsAl is a metal in CsCl phase. The elastic constants were derived from the stress–strain relation. Phonon-dispersion curves were obtained using the first principles linear-response approach of the density functional perturbation theory.
Keywords:
Band structure, Bulk modulus, Phonon-dispersion curves, Phonon- frequencies, Ab initio calculations, Lattice constant,
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- Yayın Aralığı: Yılda 4 Sayı
- Başlangıç: 2011
- Yayıncı: GÜMÜŞHANE ÜNİVERSİTESİ