相关论文: Two-dimensional Fr\"ohlich interaction in transiti…
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fr\"ohlich coupling have advanced considerably in recent years. The Fr\"ohlich electron-phonon matrix element is by now well understood in the case of bulk…
We develop an ab initio formalism for dipolar electron-phonon interactions (EPI) in two-dimensional (2D) materials. Unlike purely longitudinal Fr\"ohlich model, we show that the out-of-plane dipoles also contribute to the long-wavelength…
Transition metal dichalcogenide monolayers and heterostructures are highly tunable material systems that provide excellent models for physical phenomena at the two-dimensional (2D) limit. While most studies to date have focused on electrons…
A direct band gap, remarkable light-matter coupling as well as strong spin-orbit and Coulomb interaction establish two-dimensional (2D) crystals of transition metal dichalcogenides (TMDs) as an emerging material class for fundamental…
In compound semiconductors and insulators, the polar electron-phonon coupling diverges at long range, known as the Fr\"ohlich interaction. Modern first-principles electron-phonon calculations treat the Fr\"ohlich interaction in a…
We present a detailed and self-contained theoretical study of polarons in two-dimensional (2D) polar materials, which extends the classical macroscopic theory of Fr\"ohlich polarons to the 2D case. The theory is fully determined by…
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. Application to the transition-metal-dichalcogenide…
We calculate the value of the Fr\"ohlich electron-phonon interaction in manganites, cuprates, and some other charge-transfer insulators and show that this interaction is much stronger than any relevant magnetic interaction. A polaron shift…
Monolayer films of transition metal dichalcogenides (in particular, MoS2, MoSe2, WS2, and WSe2) can be considered as ideal systems for the studies of high-temperature electron-hole liquids. The quasi-two-dimensional nature of electrons and…
State-of-the-art model Hamiltonians, like Fr\"ohlich's, or density functional theory approaches to electron-phonon interaction suffer from a severe overscreening error. This is due to the incorrect treatment of the screening of the ionic…
Electron-phonon interaction and phonon frequencies of doped polar semiconductors are sensitive to long-range Coulomb forces and can be strongly affected by screening effects of free carriers, the latter changing significantly when…
The van der Waals coefficients and the separation dependent retardation functions of the interactions between the atomically thin films of the multi-layered transition metal molybdenum disulfide (MoS$_2$) dichalcogenides with the alkali…
We present a systematic study of the variables affecting the electronic and optical properties of two-dimensional(2D) crystals within \textit{ab initio} GW and GW plus Bethe Salpeter Equation (GW-BSE) calculations. As a prototypical 2D…
The Frohlich interaction is one of the main electron-phonon intrinsic interactions in polar materials originating from the coupling of one itinerant electron with the macroscopic electric field generated by any longitudinal optical (LO)…
We discuss the effect of the dielectric environment (insulators and metal gates) on electronic transport in two-dimensional (2D) transition metal dichalcogenides (TMD) monolayers. We employ well-known ab initio methods to calculate the…
Low-dimensional (LD) transition metal dichalcogenides (TMDs) in the form of nanoflakes, which consist of one or several layers, are the subject of intensive fundamental and applied research. Due to the size-induced transition from a bulk to…
We report ab initio calculations of the dielectric function of six mono- and bilayer molybdenum dichalcogenides based in a Bethe Salpether equation+G$_0$W$_0$ ansatz, focussing on the excitonic transitions dominating the absorption spectrum…
Microscopic insights into nonlinear interactions are essential for advancing polaritonic devices. Existing studies often rely on phenomenological models that overlook important many-body processes. Based on a material-specific and…
Intrinsic electron- and hole-phonon interactions are investigated in monolayer transition metal dichalcogenides MX$_2$ (M=Mo,W; X=S,Se) based on a density functional theory formalism. Due to their structural similarities, all four materials…
The unique structure of two-dimensional (2D) Dirac crystals, with electronic bands linear in the proximity of the Brillouin-zone boundary and the Fermi energy, creates anomalous situations where small Fermi-energy perturbations are known to…