Kübik AlLiSi yapıdaki XMnSb (X=Au ve Ir) bileşiklerinin yapısal, mekanik ve dinamik özellikleri

Öz

Kübik AlLiSi yapıdaki XMnSb (X =Au ve Ir) bileşiklerinin yapısal, elektronik, elastik ve fonon özellikleri ilk prensip hesaplamalarıyla gerçekleştirildi.  Optimize örgü sabiti ve hacim modülü hesaplandı ve mevcut verilerle karşılaştırıldı.  Kübik AlLiSi yapıdaki XMnSb (X =Au ve Ir) bileşiklerinin elastik sabitleri (C₁₁, C₁₂ ve C₄₄) enerji zorlama metodu kullanılarak hesaplandımıştı.  AuMnSb ve IrMnSb bileşiklerinin spin polarize bant yapıları spin yukarı ve spin aşağı eşleşmeleri için hesaplanarak mevcut verilerle karşılaştırıldı.  Fonon dağılım eğrileri ve onlara karşılık gelen durum yoğunlukları yoğunluk fonksiyonel pertürbasyon teorisi çerçevesinde lineer tepki yaklaşımı kullanılarak ilk defa elde edildi.  

Anahtar Kelimeler

• Bant yapısı,yoğunluk fonksiyonel teorisi,elastik sabiti,fonon

Structural, mechanical and dynamical properties of XMnSb (X=Au and Ir) in the AlLiSi structure

Öz

First principle calculations have been carried out on the structural, electronic, elastic, and phonon properties of XMnSb (X =Au and Ir) in the cubic AlLiSi structure.  The optimized lattice constant and bulk modulus are calculated and compared with the available data.  The elastic constants (C₁₁, C₁₂ and C₄₄) in the cubic AlLiSi structure for XMnSb (X =Au and Ir) are computed using the energy-strain method.  Spin polarized band structures of AuMnSb and IrMnSb for majority-spin and minority spin alignments are calculated and analyzed in comparison with the existing findings.  Phonon dispersion curves and their corresponding total and projected densities of states have been obtained for the first time using a linear response approximation in the framework of the density functional perturbation theory.

 

Anahtar Kelimeler

• Band structure,density functional theory,elastic constant,phonon

Kaynakça

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