Related papers: Single-Component Molecular Metals as Multiband \pi…
Transition metal trichalcogenides (TMTs), a family of van der Waals materials, have gained increasing interests from the discovery of magnetism in few-layer forms. Although TMTs with 3d transition metal elements have been studied…
An electronic band with quasi-one dimensional dispersion is found at the interface between a monolayer of a charge-transfer complex (TTF-TCNQ) and a Au(111) surface. Combined local spectroscopy and numerical calculations show that the band…
High-quality single crystals of EuAuAs were studied by means of powder x-ray diffraction, magnetization, magnetic susceptibility, heat capacity, electrical resistivity and magnetoresistance measurements. The compound crystallizes with a…
We report a determinant quantum Monte Carlo study of a two-band model, inspired by infinite-layer nickelates, focusing on the influence of interlayer hybridization between $3d_{x^2-y^2}$ orbitals derived from Ni (or Ni and O) in one layer…
We have investigated the crystal, electronic, and magnetic structure of Mn5O8 by means of state of-the-art density functional theory calculations and neutron powder diffraction (NPD) measurements. This compound stabilizes in the monoclinic…
We analyze two different fermionic systems that defy Mott localization showing a metallic ground state at integer filling and very large Coulomb repulsion. The first is a multiorbital Hubbard model with a Hund's coupling, where this physics…
We study itinerant ferromagnetism in multi-orbital Hubbard models in certain two-dimensional square and three-dimensional cubic lattices. In the strong coupling limit where doubly occupied orbitals are not allowed, we prove that the fully…
Loop arrangements and their quantum superpositions describe several interesting many-particle states. We propose that they also describe bonding in a class of transition metal dichalcogenides. We present an effective quantum loop model for…
We classify Hermitian tight-binding models describing noninteracting electrons on a one-dimensional periodic lattice with two energy bands. To do this, we write a generalized Rice-Mele model with two orbitals per unit cell, including all…
We study quasi-one-dimensional strongly correlated materials using a multi-step approach based on density functional theory, downfolding techniques, and tensor-network simulations. The downfolding procedure yields effective multiband…
This paper explains the multi-orbital band structures and itinerant magnetism of the iron-pnictide and chalcogenides. We first describe the generic band structure of an isolated FeAs layer. Use of its Abelian glide-mirror group allows us to…
We present a unified band structure model to explain magnetic ordering in Mn-doped semiconductors. This model is based on the $p$-$d$ and $d$-$d$ level repulsions between the Mn ions and host elements and can successfully explain magnetic…
We investigate the orbital selective Mott transition in two-band Hubbard models by means of the Gutzwiller variational theory. In particular, we study the influence of a finite local hybridisation between electrons in different orbitals on…
The recently discovered superconductivity in Nd$_{1-x}$Sr$_x$NiO$_2$ provides a new opportunity for studying strongly correlated unconventional superconductivity. The single-hole Ni$^+$ ($3d^9$) configuration in the parent compound…
We investigate a quarter-filled two-band Hubbard model involving a crystal-field splitting, which lifts the orbital degeneracy as well as an inter-orbital hopping (inter-band hybridization). Both terms are relevant to the realistic…
The recent detailed study of quasi-one-dimensional iron-based ladders, with the $3d$ iron electronic density $n = 6$, has unveiled surprises, such as orbital-selective phases. However, similar studies for $n=6$ iron chains are still rare.…
Magnetic topological materials are a class of compounds which can host massless electrons controlled by the magnetic order. One such compound is EuZn$_2$Sb$_2$, which has recently garnered interest due to its strong interplay between the Eu…
Moir\'e materials with flat electronic bands provide a highly controllable quantum system for studies of strong-correlation physics and topology. In particular, angle-aligned heterobilayers of semiconducting transition metal dichalcogenides…
Ordered phases such as charge- and spin-density wave state accompany either full or partial gapping of Fermi surface (FS) leading a metal-insulator or metal-metal transition (MMT). However, there are examples of MMT without any signatures…
Motivated by recent nuclear magnetic resonance experiments, we calculated the spin susceptibility, Knight shift, and spin-lattice relaxation rate ($1/T_{1}T$) of the single-component molecular conductor [Ni(dmdt)$_2$] using the random phase…