722 research outputs found
Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory
The Local Density Approximation combined with Dynamical Mean-Field Theory
(LDA+DMFT method) is applied to the study of the paramagnetic and magnetically
ordered phases of hematite FeO as a function of volume. As the volume
is decreased, a simultaneous 1st order insulator-metal and high-spin to
low-spin transition occurs close to the experimental value of the critical
volume. The high-spin insulating phase is destroyed by a progressive reduction
of the charge gap with increasing pressure, upon closing of which the high spin
phase becomes unstable. We conclude that the transition in FeO at
50 GPa can be described as an electronically driven volume collapse.Comment: 5 pages, 4 figure
Role of c-axis pairs in V2O3 from the band-structure point of view
The common interpretation of the LDA band structure of VO is that
the apparent splitting of the band into a low intensity structure deep
below the Fermi energy and a high intensity feature above it, is due to the
bonding-antibonding coupling of the vertical V-V pair. Using tight-binding
fitting to --as well as first-principles NMTO downfolding of-- the spin-up
LDA+U band, we show that there are other hopping integrals which are
equally important for the band shape as the integral for hopping between the
partners of the pair
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