Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study

Year 2022, Volume: 27 Issue: 3, 521 - 534, 25.12.2022

Nihat Aydın , Emel Kilit Doğan

https://doi.org/10.53433/yyufbed.1101619

Abstract

Structural, electronic, elastic and dynamic properties of Li2TlIn were studied for the ground state (i. e. P = 0 kbar) and under pressure value of 4.53 kbar, using Density Functional Theory (DFT). The electronic band and density of states (DOS) calculations reveal that Li2TlIn crystal is in a metallic structure. Focusing on the elastic properties has shown that this compound is a ductile and mechanically stable material for both ground state and under pressure of 4.53 kbar. In addition, the phonon dispersion curve and the phonon DOS were obtained by density functional perturbation theory. Li2TlIn has negative frequency values both in the phonon distribution curve and phonon DOS graphs which indicate that Li2TlIn compound is dynamically unstable in the ground state. However, our results show that, when a pressure of 4.53 kbar is applied, the Li2TlIn crystal becomes dynamically stable.

Keywords

Dynamic properties, Elastic properties, Electronic properties, Heusler compound, Li2TlIn

Li2TlIn'in Bazı Fiziksel Özelliklerine Odaklanmak: Bir Temel İlkeler Çalışması

Abstract

Li2TlIn'in yapısal, elektronik, elastik ve dinamik özellikleri, taban durum
(P = 0 kbar) ve 4.53 kbar basınç değeri için, Yoğunluk Fonksiyonel Teorisi (DFT) kullanılarak incelenmiştir. Elektronik bant ve durum yoğunluğu hesaplamaları, Li2TlIn kristalinin metalik bir yapıda olduğunu ortaya koymaktadır. Elastik özelliklere odaklanmak, bu bileşiğin hem taban durumu hem de 4.53 kbar basınç altında esnek yapıda ve mekanik olarak kararlı bir malzeme olduğunu göstermiştir. Ayrıca yoğunluk fonksiyonel pertürbasyon teorisi ile fonon dağılım eğrisi ve durumların fonon yoğunluğu elde edilmiştir. Li2TlIn, hem fonon dağılım eğrisinde hem de durumların fonon yoğunluğu grafiklerinde negatif frekans değerlerine sahiptir ve bu, Li2TlIn bileşiğinin taban durumunda dinamik olarak kararsız olduğunu gösterir. Ancak, sonuçlarımız 4.53 kbar'lık bir basınç uygulandığında Li2TlIn kristalinin dinamik olarak kararlı hale geldiğini göstermektedir.

Keywords

Dinamik özellikler, Elastik özellikler, Elektronik özellikler, Heusler bileşiği, Li2TlIn

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