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- W4319335005 abstract "The structural, electrical, and transport characteristics of the K2GeBr6 compound were studied employing FP-LAPW approach, which is relied on density functional theory (DFT). According to our results, the Goldschmidt tolerance factor (τ) of the investigated K2GeBr6 compound is nearly equal to 1, which is the ideal value for a structurally stable cubic perovskite compound. Furthermore, the negative formation energy of the K2GeBr6 compound reveals its thermodynamical stability. The generalized gradient approximation (GGA) exchange correlation considered for structure optimization, while mBJ potential considered for evaluation of electronic band structure. The estimated bandgap for the studied K2GeBr6 compound is 1.770 eV. The obtained elastic constants such as Young modulus (Y), poisson ratio (v), and bulk modulus (B), show that the compound is mechanically stable. To assess its thermoelectric properties, Seebeck coefficient (S), electronic thermal conductivity (κ/τ), powerfactor (PF), and electrical conductivity (σ/τ) are computed as functions of temperature and chemical potential. According to computed thermoelectric characteristics, the investigated K2GeBr6 compound is suitable for use in thermoelectric technological applications." @default.
- W4319335005 created "2023-02-08" @default.
- W4319335005 creator A5014762835 @default.
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- W4319335005 date "2023-02-01" @default.
- W4319335005 modified "2023-10-16" @default.
- W4319335005 title "Structural, elastic, electronic and thermoelectric properties of K2GeBr6: A first principle approach" @default.
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- W4319335005 doi "https://doi.org/10.1016/j.matpr.2023.01.338" @default.
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