DFT Study of Structural, Elastic, Electronic, and Thermodynamic Properties of Compounds Cs2TiCl6 and Cs2TiBr6

IF 1.8 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR Russian Journal of Inorganic Chemistry Pub Date : 2024-08-13 DOI:10.1134/s0036023624601223

R. Ksouri, R. Maizi, A.-G. Boudjahem, N. Cheghib, I. Djaghout, M. Derdare

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Abstract

We investigate the electronic, structural, elastic, and thermodynamic properties of Cs₂TiX₆ (X = Cl and Br) using DFT calculations. The generalized gradient approximation in the Perdew–Burke–Ernzerhof (PBE) form is used in this work to investigate the properties of the above compounds. The calculated lattice parameters of these compounds are in good agreement with the experimental data. The elastic constants obtained confirm the mechanical stability of Cs₂TiX₆ compounds. The calculated Pugh’s and Poisson’s ratios revealed that the Cs₂TiCl₆ and Cs₂TiBr₆ compounds are brittle materials. The band gaps of Cs₂TiCl₆ and Cs₂TiBr₆ compounds are, respectively, 2.27 and 1.45 eV. The thermodynamic properties of these compounds have also been investigated, and the thermodynamic parameters such as heat capacity (C_V) and the thermal expansion (α) were calculated. The obtained values of C_V were found to be 125 and 224 J mol^–1 K^–1 for Cs₂TiCl₆ and Cs₂TiBr₆, respectively. Debye temperatures for the studied compounds were also computed and discussed.

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化合物 Cs2TiCl6 和 Cs2TiBr6 的结构、弹性、电子和热力学性质的 DFT 研究

摘要我们利用 DFT 计算研究了 Cs2TiX6（X = Cl 和 Br）的电子、结构、弹性和热力学性质。本文采用 Perdew-Burke-Ernzerhof (PBE) 形式的广义梯度近似来研究上述化合物的性质。计算得出的这些化合物的晶格参数与实验数据十分吻合。得到的弹性常数证实了 Cs2TiX6 化合物的机械稳定性。计算得出的普氏和泊松比表明，Cs2TiCl6 和 Cs2TiBr6 化合物是脆性材料。Cs2TiCl6 和 Cs2TiBr6 化合物的带隙分别为 2.27 和 1.45 eV。此外，还研究了这些化合物的热力学性质，并计算了热容（CV）和热膨胀（α）等热力学参数。结果发现，Cs2TiCl6 和 Cs2TiBr6 的 CV 值分别为 125 和 224 J mol-1 K-1。还计算并讨论了所研究化合物的德拜温度。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Russian Journal of Inorganic Chemistry 化学-无机化学与核化学

CiteScore

3.10

自引率

38.10%

发文量

237

审稿时长

3 months

期刊介绍： Russian Journal of Inorganic Chemistry is a monthly periodical that covers the following topics of research: the synthesis and properties of inorganic compounds, coordination compounds, physicochemical analysis of inorganic systems, theoretical inorganic chemistry, physical methods of investigation, chemistry of solutions, inorganic materials, and nanomaterials.