Electronic structure, vibrational and thermoelectric properties of AgTaO3: A first-principles study

K, Ganga Prasad and Niranjan, Manish K and Asthana, Saket (2017) Electronic structure, vibrational and thermoelectric properties of AgTaO3: A first-principles study. Journal of Alloys and Compounds, 696. pp. 1168-1173. ISSN 0925-8388

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Abstract

We investigate electronic structure, vibrational, ferroic and thermoelectric properties of AgTaO3 within the frame of density functional theory. The atomic structure is fully relaxed and the structural parameters are found to differ by less than 1–5% from experimental data. The associated electronic band structure and density of states presented. We obtain the phonon frequencies at the center of Brillouin zone, Born effective charge tensors using density functional perturbation theory and the computed frequencies at the Γ- point agree with the experimental reported values. The born effective charge tensor suggests that the weak ferroelectricity arises because of displacement of Ta and O atoms. The thermoelectric properties such as thermopower, electrical and thermal conductivity and power factor has been discussed with variation of temperature and concentration doping. The highest power factor obtained ∼91 × 1014 W cm−1 K−1 at the optimum carrier concentration 8 × 1021 cm−3 for n-type doping at the 800 K. This results suggests that n-type doping can enhance the thermoelectric properties of AgTaO3 material in the high temperature region.

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