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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Ba2XIO6 （X = Li， K）双钙钛矿合金物理性能的比较研究

本文研究了自Wien2k代码实现密度泛函理论以来，利用第一性原理方法研究Ba2XIO6 （X = Li， K）双钙钛矿合金的物理性质。交换相关电位由WC-GGA和mbJ-GGA处理。两种合金的形成能均为负，证实了合金的动态稳定性。此外，弹性常数表明这些化合物具有机械稳定性，可以通过实验合成。这些材料的体积、剪切模量、杨氏比、泊松比、各向异性因子和维氏硬度值是根据弹性常数的结果确定的。杨氏模量三维表示表明，与Ba2LiIO6相比，Ba2KIO6材料表现出较强的各向异性。此外，利用WC-GGA和TB-mBj-GGA对Ba2LiIO6和Ba2KIO6的能带结构和态密度进行分析，发现其具有半导体性质，直接带隙分别为2.340 eV、4.213 eV、2.350 eV和4.027 eV。此外，还得到了光学函数：吸收、折射率、反射率和损耗函数。

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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.