We show that finite temperature variational cluster approximation (VCA) calculations on an extended Falicov-Kimball model can reproduce angle-resolved photoemission spectroscopy (ARPES) results on Ta2NiSe5 across a semiconductor-to-semiconductor stru
ctural phase transition at 325 K. We demonstrate that the characteristic temperature dependence of the flat-top valence band observed by ARPES is reproduced by the VCA calculation on the realistic model for an excitonic insulator only when the strong excitonic fluctuation is taken into account. The present calculations indicate that Ta2NiSe5 falls in the Bose-Einstein condensation regime of the excitonic insulator state.
Angle resolved photoemission spectroscopy of Ba(Fe1-xCox)2As2 (x = 0.06, 0.14, and 0.24) shows that the width of the Fe 3d yz/zx hole band depends on the doping level. In contrast, the Fe 3d x^2-y^2 and 3z^2-r^2 bands are rigid and shifted by the Co
doping. The Fe 3d yz/zx hole band is flattened at the optimal doping level x = 0.06, indicating that the band renormalization of the Fe 3d yz/zx band correlates with the enhancement of the superconducting transition temperature. The orbital-dependent and doping-dependent band renormalization indicates that the fluctuations responsible for the superconductivity is deeply related to the Fe 3d orbital degeneracy.
We have studied electronic structure of triangular lattice Ir$_{1-x}$Pt$_x$Te$_2$ superconductor using photoemission spectroscopy and model calculations. Ir $4f$ core-level photoemission spectra show that Ir $5d$ $t_{2g}$ charge modulation establishe
d in the low temperature phase of IrTe$_2$ is suppressed by Pt doping. This observation indicates that the suppression of charge modulation is related to the emergence of superconductivity. Valence-band photoemission spectra of IrTe$_2$ suggest that the Ir $5d$ charge modulation is accompanied by Ir $5d$ orbital reconstruction. Based on the photoemission results and model calculations, we argue that the orbitally-induced Peierls effect governs the charge and orbital instability in the Ir$_{1-x}$Pt$_x$Te$_2$.
We investigated the electronic structure of layered Mn oxide Bi3Mn4O12(NO3) with a Mn honeycomb lattice by x-ray absorption spectroscopy. The valence of Mn was determined to be 4+ with a small charge-transfer energy. We estimated the values of supere
xchange interactions up to the fourth nearest neighbors (J1, J2, J3, and J4) by unrestricted Hartree-Fock calculations and a perturbation method. We found that the absolute values of J1 through J4 are similar with positive (antiferromagnetic) J1 and J4, and negative (ferromagnetic) J2 and J3, due to Mn-O-O-Mn pathways activated by the smallness of charge-transfer energy. The negative J3 provides magnetic frustration in the honeycomb lattice to prevent long-range ordering.
