Electronic, Structural, Elastic, and Thermodynamic Properties of X2TiBr6 (X = Li and Na) under Pressure: A DFT Investigation

IF 1.8 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Russian Journal of Inorganic Chemistry Pub Date : 2024-07-03 DOI:10.1134/s0036023624600722

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

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Abstract

We investigate the electronic, structural, elastic, and thermodynamic properties of X₂TiBr₆ (X = Li and Na) under pressure using the DFT calculations as implemented in the Quantum Espresso code. Generalized gradient approximation in the Perdew–Burke–Ernzerhof (PBE) form is used in this work. The calculated lattice parameters are 9.864 and 9.959 Å for Li₂TiBr₆ and Na₂TiBr₆, respectively. The structure bands of the Li₂TiBr₆ and Na₂TiBr₆ compounds indicate energy band gaps of 0.92 and 1.0 eV, respectively. Their value increases with increasing ionic radius from Li to Na. The elastic constants, bulk modulus, shear modulus; Young’s modulus, Pugh’s ratio, and Poisson’s ratio have also been computed. The studied compounds are thermodynamically stable, and their stability decreased with the increase of atomic radius. Pugh’s and Poisson’s ratios that were calculated show that Li₂TiBr₆ and Na₂TiBr₆ are ductile compounds. The results also show that the heat capacity at high temperatures of the two compounds was found to be 224 J mol^–1 K^–1.

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X2TiBr6（X = Li 和 Na）在压力下的电子、结构、弹性和热力学性质：DFT 研究

摘要我们利用量子 Espresso 代码实现的 DFT 计算研究了 X2TiBr6（X = Li 和 Na）在压力下的电子、结构、弹性和热力学性质。本研究采用了 Perdew-Burke-Ernzerhof (PBE) 形式的广义梯度近似。计算得出的 Li2TiBr6 和 Na2TiBr6 的晶格参数分别为 9.864 Å 和 9.959 Å。Li2TiBr6 和 Na2TiBr6 化合物的结构带显示能带隙分别为 0.92 和 1.0 eV。它们的数值随着离子半径从 Li 到 Na 的增加而增大。此外，还计算了弹性常数、体积模量、剪切模量、杨氏模量、普氏比和泊松比。所研究的化合物具有热力学稳定性，其稳定性随原子半径的增加而降低。计算得出的普氏比和泊松比表明，Li2TiBr6 和 Na2TiBr6 是韧性化合物。结果还显示，这两种化合物在高温下的热容量为 224 J mol-1 K-1。

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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.