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Physical Review B
We study the physical properties of ZnX (X =O, S, Se, Te) and CdX (X =O, S, Se, Te) in the zincblende, rock-salt, and wurtzite structures using the recently developed fully ab initio pseudo-hybrid Hubbard density functional ACBN0. We find that both the electronic and vibrational properties of these wide-band gap semiconductors are systematically improved over the PBE values and reproduce closely the experimental measurements. Similar accuracy is found for the structural parameters, especiallydoi:10.1103/physrevb.91.245202 fatcat:ivjhqtf3ezblpfyhfm6frzvf2i