2016/07/03 by Yoshiro Kakehashi, Sumal Chandra · 4 citations
Materials Science · Physics and Astronomy · #Ansatz #Basis (linear algebra) #Bohr magneton #Density functional theory #Iron-based superconductors research #Local-density approximation #Magnetic and transport properties of perovskites and related materials #Magnetic moment #Momentum (technical analysis) #Rare-earth and actinide compounds #Transition metal #cond-mat.str-el
paper · pdf · doi:10.7566/jpsj.85.084708
published in Journal of the Physical Society of Japan 85(8), 084708 (Physical Society of Japan) · 18 pages, 5 figures
arxiv created 2016/07/03 · openalex created_date 2016/07/22 · openalex publication_date 2016/07/25 · arxiv updated 2016/08/03 · openalex updated_date 2026/08/05
The ground-state properties of iron-group transition metals from Sc to Cu have been investigated on the basis of the first-principles momentum dependent local ansatz (MLA) theory. Correlation energy gain is found to show large values for Mn and Fe: 0.090 Ry (Mn) and 0.094 Ry (Fe). The Hund-rule coupling energies are found to be 3000 K (Fe), 1400 K (Co), and 300 K (Ni). It is sugested that these values can resolve the inconsistency in magnetic energy between the density functional theory and the first-principles dynamical coherent potential approximation theory at finite temperatures. Charge fluctuations are shown to be suppressed by the intra-orbital correlations and inter-orbital charge-charge correlations, so that they show nearly constant values from V to Fe: 1.57 (V and Cr), 1.52 (Mn), and 1.44 (Fe), which are roughly twice as large as those obtained by the d band model. The amplitudes of local moments are enhanced by the intra-orbital and inter-orbital spin-spin correlations and show large values for Mn and Fe: 2.87 (Mn) and 2.58 (Fe). These values are in good agreement with the experimental values estimated from the effective Bohr magneton number and the inner core photoemission data.