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As many thermoelectrics are in polycrystalline form with grain size down to nanometer scale, the size and boundary effect play important roles in their physical properties. In the paper we develop an approach to simulate the electronic and thermo-electric property of polycrystalline. In the first step, the polycrystalline texture is created from phase field method in a two dimension scale for simplicity...
The first principles calculations are employed to investigate the electronic structure of Fe-doped BaTiO3 and SrTiO3, and it is found that the distance between the impurity of Fe and its nearest O atoms, the distance between Fe and Ba or Sr atoms are smaller than those of the corresponding undoped compounds. The Fe defect energy band is observed in the two systems, and mainly originates from Fe 3d...
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