Related papers: Mott transition and abnormal instability of electr…
We reproduce the electronic properties of FeSe in the high-temperature phase within an ab initio framework that includes screened Fock exchange and local dynamical correlations. We robustly capture the experimental band structure, as long…
The Mott transition is one of the fundamental issues in condensed matter physics, especially in the system with antiferromagnetic long-range order. However the Mott transition in quantum spin liquid (QSL) systems without long-range order is…
An abrupt Mott metal-insulator transition (MIT) rather than the continuous Hubbard MIT near a critical on-site Coulomb energy U/U_c=1 is observed for the first time in VO_2, a strongly correlated material, by inducing holes of about 0.018%…
We report the results of our in-depth analysis of spectroscopic and thermodynamic properties of a multi-orbital metal, like FeSe, which first develops a nematic order and then undergoes a transition into a superconducting state, which…
Mott physics is characterized by an interaction-driven metal-to-insulator transition in a partially filled band. In the resulting insulating state, antiferromagnetic orders of the local moments typically develop, but in rare situations no…
In FeSe-derived superconductors, the lack of a systematic and clean control on the carrier concentration prevents the comprehensive understanding on the phase diagram and the interplay between different phases. Here by K dosing and angle…
Quantum phenomena emerging from the interaction of light and matter in low-dimensional systems hold great potential for future quantum technologies. Here, using first-principles calculations incorporating non-local van der Waals…
Experiments performed over the last twenty years have revealed striking similarities between several two-dimensional (2D) fermion systems, including diluted two-dimensional electron liquids in semiconductors, 3He monolayers, and layered…
The structurally simplest high-temperature superconductor FeSe exhibits an intriguing superconducting nematic paramagnetic phase with unusual spin excitation spectra that are different from typical spin waves; thus, determining its…
There is an ongoing debate about the relative importance of structural change versus doping charge carriers on the mechanism of superconductivity in Fe-based materials. Elucidating this issue is a major challenge since it would require a…
We investigated the metal-insulator transition for epitaxial thin films of the perovskite CaFeO3, a material with a significant oxygen ligand hole contribution to its electronic structure. We find that biaxial tensile and compressive strain…
The interplay of orbital and spin degrees of freedom is the fundamental characteristic in numerous condensed matter phenomena, including high temperature superconductivity, quantum spin liquids, and topological semimetals. In iron-based…
A fundamental issue of the Mott transition is how electrons behaving as single particles carrying spin and charge in a metal change into those exhibiting separated spin and charge excitations (low-energy spin excitation and high-energy…
Strong correlation effects caused by Hund's coupling have been actively studied during the past decade. Hund's metal, strongly correlated while far from the Mott insulating limit, was studied as a representative example. However, recently,…
We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum, magnetism and electron-phonon coupling for the superconducting phase FeSe, as well as the related compounds FeS and FeTe. We find that…
Motivated by the debate of spin-density-wave (SDW) versus local-moment (LM) picture in the iron-based superconducting (FeSC) materials, we consider a two-band orbital-symmetric Hubbard model in which there is robust Fermi surface nesting at…
The archetypal $3d$ Mott insulator hematite, Fe$_2$O$_3$, is one of the basic oxide components playing an important role in mineralogy of Earth's lower mantle. Its high pressure-temperature behavior, such as the electronic properties,…
Anomalous metal-insulator transition observed in filled skutterudite CeOs$_4$Sb$_{12}$ is investigated by constructing the effective tight-binding model with the Coulomb repulsion between f electrons. By using the mean field approximation,…
We provide a band structure with low-energy properties consistent with recent photoemission and quantum oscillations measurements on FeSe, assuming mean-field like s and/or d-wave orbital ordering at the structural transition. We show how…
We theoretically study superconductivity in UTe$_2$, which is a recently-discovered strong candidate for an odd-parity spin-triplet superconductor. Theoretical studies for this compound faced difficulty because first-principles calculations…