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Optoelectronic pressure dependent study of alkaline earth based zirconates AZrO 3 (A = Ca, Ba, Sr) using ab-initio calculations
The European Physical Journal B ( IF 1.6 ) Pub Date : 2020-09-02 , DOI: 10.1140/epjb/e2020-10175-5 Muhammad Rashid , R. B. Behram , Farooq Aziz , Asif Mahmood , Nessrin A. Kattan , S. M. Ramay
中文翻译:
使用ab-initio计算对碱土基锆酸盐AZrO 3(A = Ca,Ba,Sr)进行光电压力依赖性研究
更新日期:2020-09-02
The European Physical Journal B ( IF 1.6 ) Pub Date : 2020-09-02 , DOI: 10.1140/epjb/e2020-10175-5 Muhammad Rashid , R. B. Behram , Farooq Aziz , Asif Mahmood , Nessrin A. Kattan , S. M. Ramay
Abstract
The physical properties of alkaline-earth zirconates AZrO3 (A = Ca, Ba, Sr) are revealed using density functional theory (DFT) based FP-LAPW+lo approach. The present study investigates the structural, optoelectronic, and thermoelectric features, which are elucidated using GGA-PBEsol functional. The changing A cations from Ba to Sr to Ca result in increasing lattice constant comparable with experimental data and reducing bulk modulus. The CaZrO3 exhibits comparatively higher stiffness or hardness than that of the SrZrO3 and BaZrO3. The applied pressure improves mechanical stability by increasing ductility. Moreover, electronic structures are computed under varying pressures 0–30 GPa. All three compounds show indirect bandgap (Γ–M) up to 20 GPa, and the transition to direct bandgap (Γ–Γ) is illustrated at 30 GPa. Consequently, the significance of optoelectronic applications is revealed. The pressure-dependent various optical parameters are also explored and validation of Penn’s model, transparency, and maximum reflectivity at specific energy ranges expose their possible commercial candidature.Graphical abstract
中文翻译:
使用ab-initio计算对碱土基锆酸盐AZrO 3(A = Ca,Ba,Sr)进行光电压力依赖性研究