A comparative study on the physical properties of Ba2XIO6 (X = Li, K) double perovskites alloys

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI:10.1016/j.comptc.2024.115005

Malika Labidi , Sara Mender , Salima Labidi , Rachid Masrour , Ahmad Hakamy

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Abstract

This work concerns the study of the physical properties of Ba₂XIO₆ (X = Li, K) double perovskites alloys using first principles approach since the density functional theory implemented in Wien2k code. The exchange–correlation potential is treated by WC-GGA and mbJ-GGA. The negative formation energy of both alloys confirms the dynamic stability. Further, the elastic constants reveal that these compounds are mechanically stable and can be synthesized experimentally. The bulk, shear moduli, Young, Poisson’s ratio, anisotropic factor, and Vickers hardness values for these materials are determined using the results of the elastic constants. The Young’s modulus 3D representation showed that the Ba₂KIO₆ material displays a strong anisotropy compared to Ba₂LiIO₆. Furthermore, the analysis of electronic band structures and the density of states reveal a semiconducting nature with direct band gaps of 2.340 eV, 4.213 eV 2.350 eV and 4.027 eV for Ba₂LiIO₆ and Ba₂KIO₆, respectively, using WC-GGA and TB-mBj-GGA. Moreover, optical functions: absorption, refractive index, reflectivity and loss function are obtained.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.