Related papers: Structural phase transition and material propertie…
Interesting emergent behavior in quantum materials arises when the interaction of electrons with the lattice leads to partial localization and ordering of charge at low temperatures. The triangular lattice of some transition metal…
Materials with ferroelectrically switchable topological properties are of interest for both fundamental physics and practical applications. Using first-principles calculations, we find that stacking ferroelectric $\alpha$-In$_2$Se$_3$…
The electronic and magnetic properties of transition metal dichalcogenides are known to be extremely sensitive to their structure. In this paper we study the effect of structure on the electronic and magnetic properties of mono- and bilayer…
Twisted bilayer graphene provides a new two-dimensional platform for studying electron interaction phenomena and flat band properties such as correlated insulator transition, superconductivity and ferromagnetism at certain magic angles.…
We investigate the effect of thermal fluctuations on the atomic and electronic structure of a twisted MoSe$_{2}$/WSe$_{2}$ heterobilayer using a combination of classical molecular dynamics and \textit{ab-initio} density functional theory…
A structural phase transition has been found using electron diffraction technique in PrRu4P12 accompanied by a metal - insulator (M - I) transition (TMI = 60K). Weak superlattice spots appeared at (H, K, L) (H + K + L = 2n + 1; n is an…
This work presents a first-principles study of the optoelectronic properties of vertically-stacked bilayer heterostructures composed of 2D transition-metal dichalcogenides (TMDs). The calculations are performed using the density-functional…
Based on density functional theory (DFT), we performed first-principle studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenide MnPX$_3$ (X=S and Se).…
Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures…
The discovery of new low-dimensional transition metal chalcogenides is contributing to the already prosperous family of these materials. In this study, needle-shaped single crystals of a new quasi-one-dimensional material…
The properties of a macroscopic assembly of weakly-repulsive bosons at zero temperature are well described by Gross-Pitaevskii mean-field theory. According to this formalism the system exhibits a quantum transition from superfluid to…
The nature of superconductivity in heavy-fermion materials is a subject under intense debate, and controlling this many-body state is central for its eventual understanding. Here, we examine how proximity effects may change this phenomenon,…
Using polarization-resolved Raman spectroscopy, we investigate layer number, temperature, and magnetic field dependence of Raman spectra in one- to four-layer $\mathrm{CrI_{3}}$. Layer-number-dependent Raman spectra show that in the…
We propose twisted bilayers of certain group IV and IVB trigonal transition metal dichalcogenides (TMDs) MX$_{2}$ (M$=$Zr, Hf, Sn and X$=$S, Se) as moir\'{e} materials. In monolayer form these TMDs have conduction band minima near the three…
Two-dimensional (2D) atomic materials possess very different properties from their bulk counterparts. While changes in the single-particle electronic properties have been extensively investigated, modifications in the many-body collective…
Van Hove singularities (VHS's) in the density of states play an outstanding and diverse role for the electronic and thermodynamic properties of crystalline solids. At the critical point the Fermi surface connectivity changes and topological…
Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X =…
In transition metal dichalcogenides (TMDCs), charge carriers have spin, pseudospin, and valley degrees of freedom associated with magnetic moments. The monolayers and bilayers of the TMDCs, in particular, MoS$_2$, lead strong couplings…
There exists a class of non-stoichiometric materials (berthollides) that can be considered as constituted by two sublattices, which have specific physicochemical properties. These properties can be essentially modified by even rather weak…
This work reports an investigation into the solid phase behavior and melting behavior of tetracosane (C24H50) monolayers and bilayers physisorbed onto the graphite basal plane using molecular dynamics simulations performed in the constant…