相关论文: Understanding the Interlayer Coupling in 1T/1H-NbS…
In this work, we investigate the influence of interlayer distance in a heterostructure containing both Kondo effects and short-range magnetic correlations. Our proposed heterostructure comprises three coupled square lattice layers. The…
Combination of low-dimensionality and electron correlation is vital for exotic quantum phenomena such as the Mott-insulating phase and high-temperature superconductivity. Transition-metal dichalcogenide (TMD) 1T-TaS2 has evoked great…
Charge-density-wave (CDW) instability and pressure-induced superconductivity in bulk 1T-NbS2 are predicted theoretically by first-principles calculations. We reveal a CDW instability towards the formation of a stable commensurate CDW order,…
The interplay of electronic correlations, spin-orbit coupling and topology holds promise for the realization of exotic states of quantum matter. Models of strongly interacting electrons on honeycomb lattices have revealed rich phase…
Layered materials that exhibit magnetic ordering in their pristine form are very rare. Several standard approaches, such as adsorption of atoms, introduction of point defects, and edge engineering, have been developed to induce magnetism in…
We compare the upper critical field of bulk single-crystalline samples of the two intrinsic transition metal dichalcogenide (TMD) superconductors, 2H-NbSe2 and 2H-NbS2, in high magnetic fields where their layer structure is aligned strictly…
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…
We investigate the electronic properties of charge density wave (CDW) heterostructures out of monolayers of 1T-NbSe$_2$ and 1T-Ta$X_2$ (where, $X=$ S and Se) using first-principles followed by dynamical calculations. The CDW-ordered crystal…
The Hubbard and related models serve as a fundamental starting point in understanding the novel experimental phenomena in correlated electron materials, such as superconductivity, Mott insulator, magnetism and stripe phases. Recent…
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…
We investigate the bilayer model with two layers of imbalanced densities coupled by the interlayer hybridization. Using the large-scale dynamical cluster quantum Monte Carlo simulation, we discovered that increased hybridization induces a…
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…
The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory (DFT) and its combination with explicit many-body methods. Namely, the dynamical mean-field…
An effective two-dimensional two-band model for infinite-layer nickelates consists of bands obtained from $d_{x^2-y^2}$ and $s$--like orbitals. We investigate whether it could be mapped onto a single-band Hubbard model and the filling of…
Twist between neighboring layers and variation of interlayer distance are two extra ways to control the physical properties of stacked two-dimensional van der Waals materials without alteration of chemical compositions or application of…
The $\sqrt{13}\times\sqrt{13}$ charge density wave state of the T polytype of MX$_2$ (M=Nb,Ta, X=S, Se) is known to host a half-filled flat band, which electronic correlations drive into a Mott insulating state. When T polytypes are coupled…
We present a first-principles study of the effect of 3$d$ transition metal intercalation on the magnetic properties of the 2H-NbS$_2$ system, using spin-resolved density functional theory calculations to investigate the electronic structure…
Interlayer coupling between individual unit layers has played a critical role for layer-dependent properties in two-dimensional (2D) materials. While recent studies have revealed the significant degrees of interlayer interactions, the…
Monolayer V2O3, a two-dimensional magnetic topological insulator with intrinsic ferromagnetic order and a nontrivial band gap, offers a promising platform for realizing quantum anomalous Hall (QAH) states. Using first-principles density…
Little is known about the role of weak interlayer coupling in the second harmonic generation (SHG) effects of two-dimensional van der Waals (vdW) systems. In this article, taking homo-bilayer $MoS_2/MoS_2$ and hetero-bilayer $MoS_2/MoSe_2$…