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

Year 2017, Volume: 19 Issue: 3, 16 - 22, 07.12.2017

Selgin Al , Nihat Arıkan

https://doi.org/10.25092/baunfbed.363737

Abstract

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.  

Keywords

Bant yapısı, yoğunluk fonksiyonel teorisi, elastik sabiti, fonon

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

Abstract

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.

 

Keywords

Band structure, density functional theory, elastic constant, phonon

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