Title :
Electron energy bands of CdO crystal evaluated with accounting of the strong correlated electrons
Author :
Syrotyuk, S. ; Shved, V.
Author_Institution :
Lviv Polytechnic National University, Ukraine
Abstract :
The electron energy bands and densities of states have been calculated within the projector augmented waves (PAW) formalism. The PBE exchange-correlation functional gives the absence of the gap contrary to the experiment. The account of the exact exchange substantially improves the results for direct and indirect interband gaps.
Keywords :
Approximation methods; Cadmium; Crystals; Equations; Mathematical model; Photonic band gap; Wave functions; electronic structure calculations; exact exchange for correlated electrons; projector augmented wave method; strongly correlated electrons;
Conference_Titel :
Oxide Materials for Electronic Engineering (OMEE), 2012 IEEE International Conference on
Conference_Location :
Lviv, Ukraine
Print_ISBN :
978-1-4673-4491-3
DOI :
10.1109/OMEE.2012.6464813
