2016/06/30 by Shusuke Kasamatsu, Takeo Kato, Osamu Sugino · 10 citations
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Advanced Condensed Matter Physics #Antiferromagnetism #Condensed matter physics #Density functional theory #Formalism (music) #Ground state #High-pressure geophysics and materials #Inorganic Fluorides and Related Compounds #Molecule #Physics #Quantum mechanics #Spin (aerodynamics) #Thermodynamics #cond-mat.mtrl-sci #van der Waals force
paper · pdf · doi:10.1103/physrevb.95.235120
published in Physical review. B./Physical review. B 95(23) (American Physical Society) · Final published version
openalex created_date 2016/07/22 · openalex publication_date 2017/06/12 · arxiv created 2017/12/15 · arxiv updated 2017/12/18 · openalex updated_date 2026/08/05
The description of the molecular solid phase of O2, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the local and semilocal approximations conventionally used in the Kohn-Sham formalism of density functional theory (DFT). The recently developed van der Waals (vdW) density functionals, vdW-DF, that take into account nonlocal correlations have also shown subpar performance in this regard. The difficulty lies in the subtle balance between the vdW interactions and the exchange coupling between the spin-triplet state of molecules in the molecular crystal. Here, we report that the DFT+U approach used in combination with the vdW-DF performs surprisingly well in this regard, and discuss the reasoning behind this behavior. We also apply this approach to study the recently reported magnetic-field-induced \ensuremathθ phase of solid O2.