Implementation of the DFT+U method and constrained DFT calculations for U and J within a pseudopotential formalism: Application to FeO and LaVO3

• Published in: Journal of the Korean Physical Society Vol. 62; no. 12; pp. 2155 - 2159
• Main Authors: Hamada, Tomoyuki, Ohno, Takahisa, Maekawa, Sadamich
• Format: Journal Article
• Language: English
• Published: Dordrecht Springer Netherlands 01.06.2013; 한국물리학회
• Subjects: Mathematical and Computational Physics; Particle and Nuclear Physics; Physics; Physics and Astronomy; Theoretical; 물리학; FeO; First-principles calculation; LaVO; DFT+U
• ISSN: 0374-4884; 1976-8524
• DOI: 10.3938/jkps.62.2155

A first-principles density functional theory (DFT) + U method based on the pseudopotential (PP) method was developed to enable a-priori prediction of electronic structures of strongly-correlated electronic structure (SCES) systems. The method determines the radius of the localized electron orbitals of a SCES system and the Hubbard parameters U and J for the electrons and calculates the electronic structure of the system by using the rotationally-invariant DFT + U method and using the determined radius and parameters. The electronic structure of FeO in the anti-ferromagnetic state was calculated by using the method, and the method could describe the electronic structure of FeO correctly, producing an insulating ground state for FeO with an indirect band gap of 1.88 eV.