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

Autor:	Gopal, Priya, Fornari, Marco, Curtarolo, Stefano, Agapito, Luis A., Liyanage, Laalitha S. I., Nardelli, Marco Buongiorno
Rok vydání:	2015
Předmět:	Condensed Matter - Materials Science
Druh dokumentu:	Working Paper
Popis:	We study the physical properties of Zn$X$ ($X$=O, S, Se, Te) and Cd$X$ ($X$=O, S, Se, Te) in the zinc-blende, 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 the bulk modulus. ACBN0 results compare well with hybrid functional calculations at a fraction of the computational cost. Comment: 6 figures, 8 tables
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1505.05245 Zobrazit plný text záznamu View this record from Arxiv