A new constraint DFT technique for self-consistent determination of U values

• Published in: Journal of physics. Condensed matter Vol. 31; no. 6; p. 065501
• Main Authors: Hamada, Tomoyuki, Ohno, Takahisa
• Format: Journal Article
• Language: English
• Published: England IOP Publishing 13.02.2019
• Subjects: DFT; electronic structure; parameter determination; strongly correlated electron systems
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/1361-648X/aaf6f4

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) and vice versa. The technique was used to determine the Ueff 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.