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Physical review B
Using first-principles calculations based on density functional theory (DFT) we compare the generalized gradient approximation (GGA-PBE) with a screened hybrid functional by studying the electronic and optical properties of bulk LaAlO3 in the cubic and rhombohedral phases. We find that both atomic and electronic structures are accurately described by the hybrid functional. The hybrid functional not only corrects the band gap, when compared to GGA-PBE, it also shifts the unoccupied La 4f bandsdoi:10.1103/physrevb.94.205203 fatcat:x4alrwb5lzafxd4rdxcgu5etfi