YARI-HEUSLER NaYSi BİLEŞİĞİNİN BAZI FİZİKSEL ÖZELLİKLERİ : İLK İLKELER ÇALIŞMASI

Abstract

Yarı-Heusler yapısındaki NaYSi bileşiğinin yapısal, elektronik, elastik ve optik özellikleri ab initio ilkeler yoğunluk-fonksiyonel teori kullanılarak incelenmiştir. Hesaplanan denge örgü sabitleri, mevcut deneysel ve teorik verilerle karşılaştırılmıştır. Elastik parametreler hesaplanmıştır. Elastik sonuçlarımız, bu bileşiğin mekanik olarak kararlı olduğunu kanıtlıyor. Bu bileşiğin yarı iletken olduğu bant aralığından tahmin edilmiştir. Ayrıca, 0-40 eV enerji aralığı için fonon spektrumları ve optik analiz yapılmıştır.

Keywords

• Yarı-Heusler
• elektronik
• elastik
• optik.

SOME PHYSICAL PROPERTIES OF HALF-HEUSLER COMPOUND NaYSi : FIRST-PRINCIPLES STUDY

Abstract

The structural, electronic, elastic and optic properties of NaYSi formed in the half-Heusler structure are studied by using ab-initio density-functional theory. The calculated equilibrium lattice constants are compaired with the available experimental and theoretical data. The elastic parameters have calculated. Computed elastic results prove that this compound were mechanically stable. The band gap of this compound predicted to be semiconductor. Further the phonon spectra and optical analysis have been obtained for the energy range of 0–40 eV.

Keywords

• Half-Heusler
• electronic
• elastic
• optic

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