2025/03/14 by Ju Hyeon Lee, Lee, Ju Hyeon, Bongjae Kim +1 · 2 citations
Materials Science · #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Magnetic and transport properties of perovskites and related materials #Materials Science (cond-mat.mtrl-sci) #Multiferroics and related materials #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.2503.11189
openalex publication_date 2025/03/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Density functional theory (DFT) has been widely applied to a variety of realistic materials but often struggles to explain the properties of correlated systems. The DFT + U method, which introduces a Hubbard U correction to the DFT, has been instrumental in providing the treatment of systems such as transition metal oxide. The methodological details of DFT + U and their specifics on the electronic structures and magnetic properties of the correlated systems remain incompletely understood. In this study, taking the prototypical transition metal oxide system, LaMnO3, as an example, we systematically assess the performance of the two distinct DFT + U methods, spin-polarized DFT (SDFT + U) and spin-un-polarized DFT (CDFT + U). We found that while Coulomb U acts similarly for the two approaches, Hund JH plays a fundamentally different role, particularly in the determination of the magnetic phases. Our investigation shows the active role of Hund JH on the exchange splitting, leading to distinct magnetic ground configurations in the two methods. We further investigate the associated magnetic exchange interactions and compare our results with so-called beyond-DFT methods.