DFT study of dynamical stability, electronic structure, and thermoelectric properties of the Cs2CuOsCl6 double perovskite

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter Pub Date : 2025-06-03 DOI:10.1016/j.physb.2025.417479

Nazir Ahmad Teli, Showkat Hassan Mir, Basharat Want

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Abstract

The present study investigates the dynamical stability, electronic, magnetic, and thermoelectric properties of halide double perovskite (HDP) Cs₂CuOsCl₆ using density functional theory. The formation energy (−1.97 eV), phonon dispersion, tolerance factor (1.05), and elastic constants collectively reveal the thermodynamic, dynamical, and cubic stability of the double perovskite. The spin-polarized electronic structure displays half-metallic character with indirect band gaps of 0.32 eV (GGA) and 0.76 eV (TB-mBJ), respectively, in the spin-up channel. The scrutinized total induced magnetic moment in the unit cell is 0.98 μ_B (GGA) and 1.0 μ_B (mBJ) respectively. Furthermore, the thermoelectric properties were calculated and the notable values of the figure of merit are 1.53/0.17 in spin up and down directions. The results suggest that the studied DP can be a potential material for spintronics and thermoelectric applications.

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DFT研究了Cs2CuOsCl6双钙钛矿的动力学稳定性、电子结构和热电性能

本研究利用密度泛函理论研究了卤化物双钙钛矿（HDP） Cs2CuOsCl6的动力学稳定性、电子、磁性和热电性质。双钙钛矿的形成能（- 1.97 eV）、声子色散、容差系数（1.05）和弹性常数共同揭示了双钙钛矿的热力学、动力学和立方稳定性。自旋极化电子结构呈现半金属性质，在自旋向上通道中间接带隙分别为0.32 eV （GGA）和0.76 eV （TB-mBJ）。测得的单位胞内总感应磁矩分别为0.98 μB （GGA）和1.0 μB （mBJ）。并对其热电性能进行了计算，在自旋方向和自旋方向上的显著值为1.53/0.17。结果表明，所研究的DP可作为自旋电子学和热电学应用的潜在材料。

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来源期刊

Physica B-condensed Matter 物理-物理：凝聚态物理

CiteScore

4.90

自引率

7.10%

发文量

703

审稿时长

44 days

期刊介绍： Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work. Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas: -Magnetism -Materials physics -Nanostructures and nanomaterials -Optics and optical materials -Quantum materials -Semiconductors -Strongly correlated systems -Superconductivity -Surfaces and interfaces