Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional

Priya Gopal, Marco Fornari, Stefano Curtarolo, Luis A. Agapito, Laalitha S. I. Liyanage, Marco Buongiorno Nardelli
2015 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, especially
more » ... eters, especially the bulk modulus. ACBN0 results compare well with hybrid functional calculations at a fraction of the computational cost.
doi:10.1103/physrevb.91.245202 fatcat:ivjhqtf3ezblpfyhfm6frzvf2i