A new constraint DFT technique for self-consistent determination of U values
Abstract
A new constraint density functional (DFT) technique workable in combination with the projector augmented wave (PAW) and pseudoptential (PP) methods was developed. This technique calculates the effective on-site-interaction parameter, Ueff , of correlated electrons of materials, self-consistently, by using the DFT +U method. The Ueff determined by this technique has a clear physical meaning in that it determines the electronic structures of strongly correlated electronic systems (SCESs) andvice versa. The technique was used to determine the Ueff of correlated electrons of hexagonal neodymium sesquioxide (h-Nd2O3) and orthorhombic iron oxide (o-FeO) in the antiferromagnetic states, and it was shown to be effective for this purpose. The newly developed constraint DFT technique enables first principles DFT +U PAW and PP calculations of SCESs free from any empirical parameters, which are more reliable than the DFT +U PAW and PP calculations of them using empirical Ueffs.
Hatoyama, Saitama, 350-0395, Japan.- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- 2016
- Bibcode:
- 2016APS..MARC20003H