Related papers: Orbital Entanglement and The Double $d$-Shell Effe…
The effect of disorder on a class of transition metal oxides described by a single orbital Hubbard model at half filling is investigated. The phases are characterized by the nature of the electronic and spin excitations. The frequency and…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
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…
Effects of the structural distortion associated with the $\rm OsO_6$ octahedral rotation and tilting on the electronic band structure and magnetic anisotropy energy for the $5d^3$ compound NaOsO$_3$ are investigated using the density…
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…
Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially…
Layered transition metal dichalcogenides (TMDs) offer many attractive features for next-generation low-dimensional device geometries. Due to the practical and fabrication challenges related to in situ methods, the atomistic dynamics that…
In a magnetic multilayer, the spin transfer between localized magnetization dynamics and itinerant conduction spin arises from the interaction between a normal metal and an adjacent ferromagnetic layer. The spin-mixing conductance then…
The outstanding properties of transition metal dichalcogenide (TMD) monolayers and their van der Waals (vdW) heterostructures, arising from their structure and the modified electron-hole Coulomb interaction in two-dimension, make them…
We investigate the metal-to-insulator phase transition driven by the density-density electronic interaction in the quarter-filled model on a cubic lattice with two orbitals split by a crystal field. We show that a systematic consideration…
We demonstrate the formation of orbital and spin Hall effects (OHE/SHE) in the 1T phase of non-magnetic transition metal dichalcogenides. With the aid of density functional theory calculations and model Hamiltonian studies on MX$_2$ (M =…
The optical properties of periodic electromagnetic metamaterials are considered as functions of their relative unit cell size $d / \lambda$. The reflection $R$ and transmission $T$ coefficients are numerically calculated for some realistic…
Highly customizable interfaces created by van der Waals stacked 2D materials provide an extremely flexible opportunity for engineering and effectively controlling material properties. The atomic-thin nature and strong scalability of…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
Electric double layers (EDL) with counterions only, say electrons with the elementary charge $-e$, in thermal equilibrium at the inverse temperature $\beta$ are considered. In particular, we study the effect of the surface charge modulation…
In this paper, we analyze several experiments that address the effects of electron-electron interactions in 2D electron (hole) systems in the regime of low carrier density. The interaction effects result in renormalization of the effective…
X-ray resonant scattering at the K-edge of transition metal oxides is shown to measure the orbital order parameter, supposed to accompany magnetic ordering in some cases. Virtual transitions to the 3d-orbitals are quadrupolar in general. In…
The search for sustainable alternatives to established materials is a sensitive topic in materials science. Due to their unique structural and physical characteristics, the composition of metal-organic frameworks (MOFs) can be tuned by the…
We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials.…
Thickness driven electronic phase transitions are broadly observed in different types of functional perovskite heterostructures. However, uncertainty remains whether these effects are solely due to spatial confinement, broken symmetry or…