2017/09/30 by Siheon Ryee, Myung Joon Han · 56 citations
Physics and Astronomy · #Advanced Condensed Matter Physics #Basis (linear algebra) #Current (fluid) #Density functional theory #Energy (signal processing) #Functional theory #Physics of Superconductivity and Magnetism #Rare-earth and actinide compounds #Spin (aerodynamics) #Work (physics) #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1038/s41598-018-27731-4
published in Scientific Reports 8(1), 9559 (Nature Portfolio) · Accepted for publication in Scientific Reports
openalex publication_date 2018/06/18 · arxiv created 2018/06/20 · arxiv updated 2018/06/26 · openalex created_date 2018/06/29 · openalex updated_date 2026/08/05
Abstract A systematic comparative study has been performed to better understand DFT+ U (density functional theory + U ) method. We examine the effect of choosing different double counting and exchange-correlation functionals. The calculated energy distribution and the Hund- J dependence of potential profile for representative configurations clearly show the different behaviors of each DFT+ U formalism. In particular, adopting spin-dependent exchange-correlation functionals likely leads to undesirable magnetic solution. Our analyses are further highlighted by real material examples ranging from insulating oxides (MnO and NiO) to metallic magnetic systems (SrRuO 3 and BaFe 2 As 2 ). The current work sheds new light on understanding DFT+ U and provides a guideline to use the related methods.