AI Article Synopsis

  • The study investigates the electronic structure and transport properties of non-magnetic FeTaZ alloys (where Z is Al, Ga, or In) using advanced computational methods.
  • Findings show these alloys follow the Slater-Pauling rule with a zero magnetic moment and display a semiconducting behavior with p-type charge carriers.
  • The results support the use of semi-classical Boltzmann transport theory for predicting properties like Seebeck coefficient and conductivity, suggesting potential applications in thermoelectric technologies.

Article Abstract

We have computed the electronic structure and transport properties of FeTaZ (Z = Al, Ga, In) alloys by the full-potential linearized augmented plane wave (FPLAPW) method. The magnetic conduct in accordance with the Slater-Pauling rule classifies them as non-magnetic alloys with total zero magnetic moment. The semiconducting band profile and the density of states in the post DFT treatment are used to estimate the relations among various transport parameters such as Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit. The Seebeck coefficient variation and band profiles describe the p-type behavior of charge carriers. The electrical and thermal conductivity plots follow the semiconducting nature of bands along the Fermi level. The overall measurements show that semi-classical Boltzmann transport theory has well-behaved potential in predicting the transport properties of such functional materials, which may find the possibility of their experimental synthesis for future applications in thermoelectric technologies.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9092436PMC
http://dx.doi.org/10.1039/c8ra04433cDOI Listing

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