Related papers: Single-Component Molecular Metals as Multiband \pi…
Multiorbital models are important to both the correlation physics and topological behavior of quantum materials. LiFeAs is a prototype iron pnictide suitable for indepth investigation of this issue. Its electronic structure is strikingly…
The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based…
The low-energy properties of transition metal oxides (TMOs) are governed by the electrons occupying strongly correlated $d$-orbitals that are hybridized with surrounding ligand oxygen $p$ orbitals to varying degrees. Their physics is thus…
Within the Composite Operator Method (COM), we report the solution of the Emery model (also known as p-d or three band model), which is relevant for the cuprate high-Tc superconduc- tors. We also discuss the relevance of the often-neglected…
I investigate band and Mott insulating states in a two-band Hubbard model, with the aim of understanding the differences between the idealised one-orbital model and the more realistic multi-band case. Using a projection ansatz I show that…
Motivated by the recent experimental discovery of superconductivity in the infinite-layer nickelate Nd0.8Sr0.2NiO2 [Li et al., Nature 572, 624 (2019)], we study how the correlated Ni 3dx2-y2 electrons in the NiO2 layer interact with the…
Multi-orbital Hubbard model Hamiltonians for the undoped parent compounds of the Fe-pnictide superconductors are here investigated using mean-field techniques. For a realistic four-orbital model, our results show the existence of an…
The electronic structure of the single molecule magnet system M[Fe(L)2]3*4CHCl3 (M=Fe,Cr; L=CH3N(CH2CH2O)2) has been studied using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, soft X-ray emission spectroscopy, and…
Related to the electronic structure of cuprate high-Tc superconductors there are two prevailing views: In one view, Pines and collaborators argue that cuprates consist of two electronic subsystems: one with localized spins and the other…
The orbital degrees of freedom are of vital importance in explanation of various phenomena. Among them is the orbital-selective Mott transition (OSMT), which is thought to occur in several materials as Ca$_{2-x}$Sr$_x$RuO$_4$ and…
Starting from the copper-oxygen Hamiltonian of the CuO2 planes, we derive analytically an extended 1-band Hubbard Hamiltonian for the electrons on copper sites, through a canonical transformation which eliminates the oxygen sites. The model…
High-Tc superconductivity with possible $T_{c}\approx 80K$ has been reported in the single crystal of $\text{La}_{3}\text{Ni}_{2}\text{O}_{7}$ under high pressure. Based on the electronic structure given from the density functional theory…
Moir\'e super-potentials in two-dimensional materials allow unprecedented control of the ratio between kinetic and interaction energy. By this, they pave the way to study a wide variety of strongly correlated physics under a new light. In…
The atomic and electronic structure of the p-type transparent amorphous semiconductor CuI is calculated by ab-initio molecular dynamics. It is found to consist of a random tetrahedrally bonded network. The hole effective mass is found to be…
We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…
Providing highly simplified models of strongly correlated electronic systems that challenge {\it ab initio} calculations can serve as a valuable testing ground to improve these methods. In this study, we present a comprehensive study of the…
Though several theoretical models have been proposed to design electronic flat-bands, the definite experimental realization in two-dimensional atomic crystal is still lacking. Here we propose a novel and realistic flat-band model based on…
Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…
We have carried out a density functional study of unoccupied, resonance states in a single Au atom, dimers, a trimer and infinite Au chains on the NiAl(110) surface. Two inequivalent orientations of the ad-chains with substantially…
We construct three-orbital tight-binding models describing single-component molecular conductors [Pt(dmdt)$_2$] and [Ni(dmdt)$_2$] using first-principles calculations. We show that [Ni(dmdt)$_2$] is a Dirac nodal line system with highly…