Related papers: Trigonal Symmetry Breaking and its Electronic Effe…
In the light of new experimental evidence we study the insulating ground state of the $3d^2$-transition metal trihalides VX$_3$ (X=Cl, I). Based on Density Functional Theory with the Hubbard correction (DFT$+U$) we systematically show how…
We theoretically consider two-dimensional moir\'e transition metal dichalcogenide (TMD) bilayers, which are strongly correlated in the sense that the on-site Coulomb interaction is comparable to or larger than the hopping kinetic energy…
Accurate modeling of transition metal-containing compounds is of great interest due to their wide-ranging and significant applications. These systems present several challenges from an electronic structure perspective, including significant…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensive variety of novel electronic properties, such as charge density wave quantum spin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallic properties.…
Fabricating van der Waals (vdW) bilayer heterostructures (BL-HS) by stacking the same or different two-dimensional (2D) layers, offers a unique physical system with rich electronic and optical properties. Twist-angle between component…
Two-dimensional transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as $1T$ and $1H$, depending on the coordination sphere of the transition metal atom. The broken octahedral and trigonal prismatic symmetries lead…
Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…
Both intrinsic and extrinsic orbital Hall effects (OHE) in bilayer transition metal dichalcogenides (TMDs) are investigated in the presence of short-range disorder using quantum kinetic theory. Bilayer TMDs provide an ideal platform to…
We used x-ray absorption spectroscopy to study the orbital symmetry and the energy band splitting of (111) LaAlO${_3}$/SrTiO${_3}$ and LaAlO${_3}$/EuTiO${_3}$/SrTiO${_3}$ heterostructures, hosting a quasi two-dimensional electron system…
Structural engineering of van der Waals heterostructures via stacking and twisting has recently been used to create moir\'e superlattices, enabling the realization of new optical and electronic properties in solid-state systems. In…
We have examined the electronic structure evolution in transition metal dichalcogenides MX$_2$, where M=Mo,W and X=S,Se and Te. These are generally referred to as van der Waals heterostructures on the one hand, yet one has band gap changes…
The field of two-dimensional (2D) materials has expanded to multilayered systems where electronic, optical, and mechanical properties change-often dramatically-with stacking order, thickness, twist, and interlayer spacing [1-5]. For…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying correlation of electrons. The correlation is primarily of…
We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and…
Generally, lattice distortions play a key role in determining the ground states of materials. Although it is well known that trigonal distortions are generic to most two-dimensional transition metal dichalcogenides, the impact of this…
Transition metal-intercalated transition metal dichalcogenides (TMDs) are promising platforms for next-generation spintronic devices based on their wide range of electronic and magnetic phases, which can be tuned by varying the host lattice…
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…
Materials composed of two dimensional layers bonded to one another through weak van der Waals interactions often exhibit strongly anisotropic behaviors and can be cleaved into very thin specimens and sometimes into monolayer crystals.…
Carrying information using generation and detection of the orbital current, instead of the spin current, is an emerging field of research, where the orbital Hall effect (OHE) is an important ingredient. Here, we propose a new mechanism of…