volume 6, issue 65, P59988-59997 2016
DOI: 10.1039/c6ra08875a
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Abstract: We have systematically investigated the electronic structure, optical properties, Born effective charges and the thermoelectric properties of PrMO3 (M =Al, Ga, In) compounds using first-principles density functional theory calculations. Two different density functional approaches, full potential linearized augmented plane wave method (FP-LAPW) and plane wave pseudo potential method were used for the present study. A direct band gap at Γ point of 3.8 eV, 3.07 eV and 2.9 eV is observed for PrAlO3 (PAO), PrGaO3 …

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