Fundamental physical features of the rhombohedral structure of double perovskite compounds Ba2NbBO6 (B = As, Sb, and Bi)

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2024-12-14 DOI:10.1016/j.chemphys.2024.112578

Saber Saad Essaoud , Missoum Radjai , Abdelmadjid Bouhemadou , Mohammed Elamin Ketfi , Djamel Allali

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Abstract

This study provides crucial information on the fundamental physical characteristics of Ba₂NbBO₆ (B = As, Sb, and Bi) double perovskites with rhombohedral structure. These compounds are thermodynamically stable in their rhombohedral shape over a pressure range of −20–30 GPa. Electronic structure calculations revealed that Ba₂NbAsO₆, Ba₂NbSbO₆, and Na₂NbBiO₆ are semiconductors with energy bandgaps of 2.101 eV, 1.71 eV, and 2.813 eV, respectively. By analyzing the calculation results from the quantum theory of atoms in molecules, it is expected that the Nb-O and As/Sb/Bi-O bonds to have covalent features. In contract, BaO and BaAs/Sb/Bi bonds exhibit ionic characteristics. We also determined the real and imaginary parts of the dielectric function, absorption coefficient, optical conductivity, loss energy function, reflectivity, refractive index, and extinction coefficient as function of the incident light energy.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.