2009/04/30 by Davide Ceresoli, U. Gerstmann, Uwe Gerstmann +2 · 95 citations
Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Condensed matter physics #Degenerate energy levels #Density functional theory #Electron paramagnetic resonance #Ferromagnetism #Geometric phase #Geometry #Ground state #Magnetic anisotropy #Magnetic field #Magnetization #Mathematics #Orbital magnetization #Paramagnetism #Physics #Quantum mechanics #Rare-earth and actinide compounds #Tensor (intrinsic definition) #Topological Materials and Phenomena #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.81.060409
published in Physical Review B 81(6) (American Physical Society) · 6 pages, 6 tables; two new tables added in the auxiliary material
arxiv created 2010/02/16 · openalex publication_date 2010/02/19 · arxiv updated 2010/02/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Within density-functional theory we compute the orbital magnetization for periodic systems evaluating a recently discovered Berry-phase formula. For the ferromagnetic metals Fe, Co, and Ni we explicitly calculate the contribution of the interstitial regions neglected so far in literature. We also use the orbital magnetization to compute the electron paramagnetic resonance g tensor in paramagnetic systems. Here the method can also be applied in cases where linear-response theory fails, e.g., radicals and defects with an orbital-degenerate ground state or those containing heavy atoms.