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

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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引用次数: 0

摘要

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

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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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