Resumo

KALALIZ, K. et al. First-principles study of electronic structures, thermodynamic, and thermoelectric properties of the new rattling Full Heusler compounds Ba₂AgZ (Z = As, Sb, Bi). Rev. mex. fis. [online]. 2021, vol.67, n.6, 060501.  Epub 14-Mar-2022. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.67.060501.

The ab initio calculations based on the density functional theory (DFT) using the self-consistent Full potential linearized augmented plane wave (FPLAPW) method were performed to explore the electronic structures, thermodynamic and thermoelectric properties of new rattling Full Heusler alloys Ba2AgZ (Z = As, Sb, Bi). Results showed that the AlCu2Mn-type structure state is energetically the most stable structure. The results show that the electronic property of these cubic Rattling Heusler alloys has a semiconducting behavior with indirect band gaps Eg (L-Δ). The predicted band gaps were found to be 0.566, 0.548, and 0.433 eV for Z = As, Sb, and Bi, respectively. The thermodynamic properties comprising the thermal expansion coefficient, heat capacity, entropy and Debye temperature parameter were evaluated at various pressures from 0 to 15 GPa. Thermoelectric properties of the Ba2AgZ (Z = As, Sb, Bi) materials are additionally computed over an extensive variety of temperatures, and it is discovered that all compounds exhibit ultralow thermal conductivity, good Seebeck coefficients, and large high power factors, thus resulting they are suitable for use in thermoelectric device applications.

Palavras-chave : Heusler compounds; density functional theory; electronic structures; thermodynamic properties; thermoelectric properties.

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