LuN'nin Yüksek Basınç Altında Yapısal, Elektronik ve Titreşimsel Özelliklerinin DFT ile İncelenmesi

Year 2021, Volume: 26 Issue: 1, 45 - 52, 30.04.2021

Nazlı Boz Yurdaşan Sinem Erden Gülebağlan Aylin Yıldız Tunalı Gönül Bilgeç Akyüz

Abstract

Bu çalışmada, kaya tuzu yapısındaki kübik Lütesyum Nitrit (LuN) bileşiğinin yapısal, elektronik ve örgü dinamiği özellikleri, Genelleştirilmiş Gradyan Yaklaşımı ile Yoğunluk Fonksiyoneli Teorisine dayalı olarak incelenmiştir. Örgü sabitleri, yığın modülü ve yığın modülü türevi gibi yapısal özellikler literatürle iyi bir uyum içindedir. Yüksek simetri doğrultuları boyunca, farklı basınçlar altındaki fonon dağılım eğrileri Yoğunluk Fonksiyoneli Teorisi’nin Doğrusal Tepki Yaklaşımı’na uygun olarak elde edilmiştir. Elde edilen pozitif fonon dağılım eğrileri, incelenen tüm materyallerin kararlı olduğunu göstermektedir. Ayrıca, optik fonon bant aralığının artan basınçla arttığı bulundu. Buna göre, LuN’nin optoelektronik uygulamalar için gelecek vaat eden bir malzeme olması öngörülmektedir. Bu araştırmanın gelecekteki birçok  çalışmaya ışık tutması bekleniyor.

Keywords

Elektronik yapı hesaplama yöntemleri, Fonon dağılımları ve bantları, Yoğunluk fonksiyonel teorisi

DFT Investigations on Structural, Electronic and Vibrational Properties of LuN Under High Pressure

Abstract

In this study, the structural, electronic and lattice dynamics properties of cubic lutetium nitride (LuN) compound in the rocksalt structure have been investigated based on the Density Functional Theory with the Generalized Gradient Approximation. The structural properties, such as lattice constants, bulk modulus and bulk modulus derivative are in good agreement with literature. The phonon dispersion curves along high symmetry directions under various pressures were performed according to the Linear Response Approach of Density Functional Theory. Obtained positive phonon dispersion curves suggest that all studied materilas are stable. Moreover, the optical phonon band gap was found to be enhanced with increasing pressure. Accordingly, LuN is predicted to be a promising material for optoelectronic applications. This research is expected to shed light on many future works.

Keywords

Methods of electronic structure calculations, Density functional theory, Phonon states and bands

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