Related papers: Orbital-selective Peierls phase in the metallic di…
The normal state in iron chalcogenides is metallic but highly unusual, with orbital and spin degrees of freedom partially itinerant or localized depending on temperature, leading to many unusual features. In this work, we report on the…
Using x-ray absorption spectroscopy at the Ru-$L_{2,3}$ edge we reveal that the Ru$^{4+}$ ions remain in the $S$=1 spin state across the rare 4d-orbital ordering transition and spin-gap formation. We find using local spin density…
Atomically thin transition metal dichalcogenides are highly promising for integrated optoelectronic and photonic systems due to their exciton-driven linear and nonlinear interaction with light. Integrating them into optical fibers yields…
The electronic properties of quarter-filled organic materials showing spin-Peierls transition are investigated theoretically. By studying the one-dimensional extended Peierls-Hubbard model analytically as well as numerically, we find that…
This study delves into the interaction between a monolayer of molybdenum disulfide (MoS$_2$) and a single Perylene Orange (PO) molecule, representative of inorganic and organic semiconductor materials, respectively. Investigation of the…
We present a spectroscopic study that reveals that the metal-insulator transition of strained VO$_2$ thin films may be driven towards a purely electronic transition, which does not rely on the Peierls dimerization, by the application of…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
In VO$_2$, the explicit origin of the insulator-to-metal transition is still disputable between Peierls and Mott insulators. Along with the controversy, its second monoclinic (M2) phase has received considerable attention due to the…
The advantage of MoS2, compared with graphene, is the direct growth on various oxide substrates by chemical vapor deposition (CVD) without utilizing catalytic metal substrates, which facilitates practical applications for electronics. The…
Multilayer (TiO$_2$)$_m$/(VO$_2$)$_n$ nanostructures ($d^1$ - $d^0$ interfaces with no polar discontinuity) show a metal-insulator transition with respect to the VO$_2$ layer thickness in first principles calculations. For $n$ $\geq$ 5…
The peculiar band structure of semimetals exhibiting Dirac and Weyl crossings can lead to spectacular electronic properties such as large mobilities accompanied by extremely high magnetoresistance. In particular, two closely neighbouring…
We show that H-phase transition metal dichalcogenides (TMDs) monolayers such as MoS$_2$ and WSe$_2$, are orbital Hall insulators. They present very large orbital Hall conductivity plateaus in their semiconducting gap, where the spin Hall…
Monolayer Molybdenum disulfide (MoS2), a two-dimensional crystal with a direct bandgap, is a promising candidate for 2D nanoelectronic devices complementing graphene. There have been recent attempts to produce MoS2 layers via chemical and…
On the basis of ab initio density functional theory (DFT) calculations, we derive the underlying microscopic model Hamiltonian for TiOCl, a unique system that shows two consecutive phase transitions from a Mott insulator to a spin-Peierls…
Hund's rule coupling ($\textit{J}$) has attracted much attention recently for its role in the description of the novel quantum phases of multi orbital materials. Depending on the orbital occupancy, $\textit{J}$ can lead to various…
Single crystal and polycrystalline samples of MoP$_4$ with a black-phosphorus-derived structure have been successfully synthesized by a high-pressure technique. The polycrystalline samples show a large positive magnetoresistance and a small…
Dirac semimetals of the form $A$Mn$X_2$ ($A =$ alkaline-earth or divalent rare earth; $X =$ Bi, Sb) host conducting square-net Dirac-electron layers of $X$ atoms interleaved with antiferromagnetic Mn$X$ layers. In these materials, canted…
We study the ground state orbital ordering of $LaMnO_3$, at weak electron-phonon coupling, when the spin state is A-type antiferromagnet. We determine the orbital ordering by extending to our Jahn-Teller system a recently developed Peierls…
We discuss the notions of spin-orbital polarization and ordering in paramagnetic materials, and address their consequences in transition metal oxides. Extending the combined density functional and dynamical mean field theory scheme to the…
We study the origin of the temperature-induced Mott transition in Ca2RuO4. As a method we use the local-density approximation+dynamical mean-field theory. We show the following. (i) The Mott transition is driven by the change in structure…