TY - JOUR
KW - paper
AU - Matteo Gatti
AU - Fabien Bruneval
AU - Olevano V
AU - Lucia Reining
AB - Vanadium dioxide is a prototype material for the discussion of correlation effects in solids. First-principles density-functional theory does not describe the metal-insulator transition, whereas strongly correlated models reproduce the main features. Here we present a parameter-free GW calculation of VO2 and show that the correlation effects in the band structure of both the metallic and the insulating phases are correctly reproduced, provided that quasiparticle energies and wave functions are calculated self-consistently. Our calculations explain the satellite in the photoemission spectrum of the metal as due to a plasmon resonance in the energy-loss function and show that this feature disappears in the insulator.
BT - Phys. Rev. Lett.
CY - ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
DA - DEC 31
DO - 10.1103/PhysRevLett.99.266402
M1 - 26
N2 - Vanadium dioxide is a prototype material for the discussion of correlation effects in solids. First-principles density-functional theory does not describe the metal-insulator transition, whereas strongly correlated models reproduce the main features. Here we present a parameter-free GW calculation of VO2 and show that the correlation effects in the band structure of both the metallic and the insulating phases are correctly reproduced, provided that quasiparticle energies and wave functions are calculated self-consistently. Our calculations explain the satellite in the photoemission spectrum of the metal as due to a plasmon resonance in the energy-loss function and show that this feature disappears in the insulator.
PB - AMER PHYSICAL SOC
PP - ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
PY - 2007
T2 - Phys. Rev. Lett.
TI - Understanding correlations in vanadium dioxide from first principles
UR - http://dx.doi.org/10.1103/PhysRevLett.99.266402
VL - 99
ER -