Related papers: Orbital-selective correlations and renormalized el…
We study a three-orbital Hubbard-Kanamori model relevant for iron-based superconductors using variational wave functions explicitly including spatial correlations and electron pairing. We span the nonmagnetic sector from filling $n=4$,…
The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…
The orbital basis is natural when one needs to calculate the effect of local interactions or to unravel the role of orbital physics in the response to external probes. In systems with nonsymmorphic point groups, such as the iron-based…
The multiorbital Hubbard model in the strong coupling limit is analyzed for the effectively antiferromagnetic Hund's coupling relevant to fulleride superconductors with three orbitals per molecule. The localized spin-orbital model describes…
Superconducting pnictides are widely found to feature spin-singlet pairing in the vicinity of an antiferromagnetic phase, for which nesting between electron and hole Fermi surfaces is crucial. LiFeAs differs from the other pnictides by (i)…
Magnetic orders characterized by multiple ordering vectors harbor noncollinear and noncoplanar spin textures and can be a source of unusual electronic properties through the spin Berry phase mechanism. We theoretically show that such…
The delicate interplay of electronic charge, spin, and orbital degrees of freedom is in the heart of many novel phenomena across the transition metal oxide family. Here, by combining high- resolution angle resolved photoemission…
Effects of Coulomb correlation on LaOFeAs electronic structure have been investigated by LDA+DMFT(QMC) method. The calculation results show that LaOFeAs is in the regime of intermediate correlation strength with significant part of the…
The iron pnictides and the cuprates represent two families of materials, where strong antiferromagnetic correlation drives three other distinct ordering tendencies: (1) superconducting pairing, (2) Fermi surface distortion, and (3) orbital…
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…
The interplay between electronic orders and superconductivity is central to the physics of unconventional superconductors, and is particularly pronounced in the iron-based superconductors. Motivated by recent experiments on FeSe, we study…
The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a…
The collective behavior of correlated electrons in the VO$_2-$interface layer of LaVO$_3$/SrTiO$_3$ heterostructure is studied within a quarter-filled $t_{2g}$-orbital Hubbard model on a square lattice. We argue that the ground state is…
Using the fluctuation exchange approximation and a three-orbital model, we study the band renormalization, Fermi surface reconstruction and the superconducting pairing symmetry in the newly-discovered iron-based superconductors. We find…
Following the discovery of the Fe-pnictide superconductors, LDA band structure calculations showed that the dominant contributions to the spectral weight near the Fermi energy came from the Fe 3d orbitals. The Fermi surface is characterized…
Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairing approach is presented, specifically, we extend the…
We present the results of extended theoretical LDA+DMFT calculations for a new iron-pnictide high temperature superconductor NaFeAs compared with the recent high quality angle-resolved photoemission (ARPES) experiments on this system [1].…
The puzzling nature of magnetic and lattice phase transitions of iron pnictides is investigated via a first-principles Wannier function analysis of representative parent compound LaOFeAs. A rare ferro-orbital ordering is found to give rise…
State-of-the-art quantum chemical methods are applied to the study of the multiorbital correlated electronic structure of a Fe-As compound, the recently discovered LiFeAs. Our calculations predict a high-spin, S=2, ground-state…
We investigate the electronic structure of the ternary iron selenide K$_{y}$% Fe$_{1.6}$Se$_{2}$ by considering the spatial symmetry of the $\sqrt{5}% \times \sqrt{5}$ vacancy ordered structure. Based on three orbitals of $% t_{2g}$, which…