Pressure and temperature influences on thermal and thermoelectric properties of some materials used in thermoelectric generators
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Date
2024-06
Journal Title
Journal ISSN
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Publisher
Université Mohamed Boudiaf - M’Sila
Abstract
In our work, we conducted a theoretical study to calculate the structural, electronic,
thermodynamic, and thermoelectric properties of the compounds MgSnO3 and CaSnO3 using
the full-potential linearized augmented plane wave (FP-LAPW) method based on density
functional theory (DFT). To calculate the exchange-correlation potential, we used the
generalized gradient approximation (GGA) to study the properties of the compounds. In
calculating the structural properties, we determined the lattice constant and the bulk modulus.
To understand the electronic behavior of both compounds, we analyzed the electronic band
structure and the density of states (DOS), both total and partial. In calculating the
thermodynamic properties, we focused on determining certain thermal quantities using the
quasi-harmonic Debye model, which allowed us to study the effect of temperature and
pressure on quantities such as heat capacities Cv, thermal expansion coefficient α, and
entropy. Finally, we calculated the thermoelectric properties such as the Seebeck coefficient,
electronic electrical conductivity, and electronic thermal conductivity.