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We propose a new method to calculate polarization induced interfacial chargesin semiconductor heterostructures using classical electrostatics applied toreal-space band diagrams from first principles calculations and apply it toGaN/AlN heterostructures with ultrathin AlN layers (4-6 monolayers). We showthat the calculated electric fields and interfacial charges are independent ofthe exchange-correlation functionals used (local-density approximation andhybrid functionals). We also find the calculated interfacial charge of (6.8 +/-0.4) x 10^13 cm-2 to be in excellent agreement with experiments and the valueof 6.58 x 10^13 cm-2 calculated from bulk polarization constants, validatingthe use of bulk constants even for very thin films.

First principles calculation of polarization induced interfacial charges in GaN/AlN heterostructures