Kübik Perovskit LaZnO3 Bileşiğinin Yapısal, Elektronik, Elastik ve Termodinamik Özelliklerini Araştırmak için Ab Initio Hesaplamaları

Öz

Bu çalışmada, E21 fazındaki perovskit LaZnO3 bileşiğinin yapısal elastik, elektronik ve termodinamik özelliklerini incelemek ve derinlemesine anlamak için ab-initio hesaplamaları kullanılmıştır. Hesaplamalar, yoğunluk fonksiyonel teorisine (DFT) ve pseudopotansiyel yöntemine dayanan hesaplamalı yazılım paketi QUANTUM-ESPRESSO/PWSCF kullanılarak gerçekleştirilmiştir. Hesaplanan örgü parametresi (a0) önceki teorik çalışmalarla iyi bir uyum içindedir. Hesaplanan diğer parametreler, bulk modülü, anizotropi faktörü, Poisson oranı, elastik sabitler ve Young modülü gibi temel fiziksel özellikler elde edildi ve daha sonra teorik sonuçla karşılaştırıldı. Kübik perovskit LaZnO3 bileşiğinin elektronik bant profilini yorumlamak amacı için bant yapıları ve durumların yoğunluğu eğrileri sunulmuştur. Bileşiğin metalik doğası belirlenmiştir. Akabinde Debye sıcaklığı, erime sıcaklığı, iç enerji, titreşim enerjisi, entropi ve özgül ısı kapasitesi de 0–800 K sıcaklık aralığında değerlendirilmiştir.

Anahtar Kelimeler

• Ab-initio
• elektronik bant yapısı
• elastik
• termodinamik

Ab Initio Calculations to Investigate the Structural, Electronic, Elastic and Thermodynamic Properties of the Cubic Perovskite LaZnO3 Compound

Öz

In this study, ab-initio calculations were used to examine and to understand in depth the structural elastic, electronic and thermodynamic properties of the perovskite LaZnO3 compound in the E21 phase. Calculations were performed using the computational software package QUANTUM-ESPRESSO/PWSCF based on density functional theory (DFT) and pseudopotential method. The calculated lattice parameter (a0) is in good agreement with previous theoretical studies. Other calculated parameters, such as bulk modulus, anisotropy factor, Poisson's ratio, elastic constants and Young's modulus, were obtained and then compared with the theoretical result. In order to interpret the electronic band profile of the cubic perovskite LaZnO3 compound, band structures and density of states are presented. The metallic nature of the compound was determined. Subsequently, Debye temperature, melting temperature, internal energy, vibrational energy, entropy and specific heat capacity were also evaluated in the 0–800 K temperature range.

Anahtar Kelimeler

• Ab-initio
• elektronik bant yapısı
• elastik
• termodinamik

Kaynakça

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