Data from: Prediction for electronic, vibrational and thermoelectric properties of chalcopyrite AgX(X=In,Ga)Te2: PBE + U approach

Jianhui Yang, Qiang Fan & Xinlu Cheng
The electronic, vibrational and thermoelectric transport characteristics of AgInTe2 and AgGaTe2 with chalcopyrite structure have been investigated. The electronic structures are calculated using the density-functional theory (DFT) within the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) functional considering the Hubbard-U exchange-correlation. The band-gaps of AgInTe2 and AgGaTe2 are much larger than previous standard GGA functional results and agree well with the existing experimental data. The effective mass of the hole and the shape of density...
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