Articles written in Bulletin of Materials Science

    • Band structure and thermoelectric properties of Cu$_2$O from GGA and GGA$+$U approaches


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      Electronic band structures and thermoelectric (TE) properties of cuprous oxide crystallizing in the $Pn3m$ space group are investigated using the linearized augmented plane wave method. The generalized gradient approximation (GGA) and GGA$+$U approaches are adopted for calculations at the level of the density functional theory. After achieving the groundstate of the crystal, the electronic band structures are calculated. The ab initio calculations are interfaced with the Boltzmann transport equations to unveil TE properties.We have found the Seebeck coefficient, power factor and electrical conductivity to compute the electronic fitness function (EFF) further. The effect of temperature is also studied. The EFF suggests that thematerial may become a useful TE material after p-type doping.

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