Filters
Results 1 - 1 of 1
Results 1 - 1 of 1.
Search took: 0.024 seconds
Hamada, Tomoyuki; Ohno, Takahisa, E-mail: HAMADA.Tomoyuki@nims.go.jp2019
AbstractAbstract
[en] 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, U eff, of correlated electrons of materials, self-consistently, by using the DFT + U method. The U eff determined by this technique has a clear physical meaning in that it determines the electronic structures of strongly correlated electronic systems (SCESs) and vice versa. The technique was used to determine the U eff of correlated electrons of neodymium sesquioxide (Nd2O3) and iron oxide (FeO), and it was shown to be effective for this purpose. It enables first principles DFT + U PAW and PP calculations of SCESs free from any empirical parameters. (paper)
Secondary Subject
Source
Available from http://dx.doi.org/10.1088/1361-648X/aaf6f4; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Journal
Country of publication
Reference NumberReference Number
INIS VolumeINIS Volume
INIS IssueINIS Issue