Related papers: Ab initio self-trapped excitons
Using an approximate time-dependent density functional theory method, we calculate the absorption and luminescence spectra for hydrogen passivated silicon nanoscale structures with large aspect ratio. The effect of electron confinement in…
Bose-Einstein condensation (BEC) is a quantum mechanical phenomenon directly linked to the quantum statistics of bosons. While cold atomic gases provide a new arena for exploring the nature of BEC, a long-term quest to confirm BEC of…
Monolayer semiconductors, given their thickness at the atomic scale, present unique electrostatic environments due to the sharp interfaces between the semiconductor film and surrounding materials. These interfaces significantly impact both…
We elaborate a method for the creation of two- and one-dimensional (2D and 1D) self-trapped modes in binary spin-orbit (SO)-coupled Bose-Einstein condensates (BECs) with the contact repulsive interaction, whose local strength grows fast…
We predict here the fine structure of an electrically tunable negatively charged exciton (trion) composed of two electrons and a hole confined in a gated bilayer graphene quantum dot (QD). We start with an atomistic approach, allowing us to…
The concept of \textit{optical} exciton - a photo-excited bound electron-hole pair within a crystal - is routinely used to interpret and model a wealth of excited-state phenomena in semiconductors. Beside originating sub-band gap signatures…
Efficient scattering into the exciton polariton ground state is a key prerequisite for generating Bose-Einstein condensates and low-threshold polariton lasing. However, this can be challenging to achieve at low densities due to the…
First-principles density functional theory plus Bethe-Salpeter equation calculations are employed to investigate the electronic and excitonic properties of monolayer titanium trichalcogenide alloys TiS$_{3-x}$Se$_x$ ($x$=1 and 2). It is…
Excitons, the bosonic quasiparticle emerging from Coulomb interaction between electrons and holes, will undergo a Bose-Einstein condensation(BEC) and transition into a superfluid state with global phase coherence at low temperatures. An…
The fundamental idea of the excitonic insulator (EI) driven by electron-hole correlations in narrow-gap semiconductors or semimetals was originally proposed in the 1960s, and only theoretical studies had been advanced for a long time.…
In condensed-matter physics, electronic Mott insulators have triggered considerable research due to their intricate relation with high-temperature superconductors. However, unlike atomic systems for which Mott phases were recently shown for…
We demonstrate a first-principles method to study magnetotransport in materials by solving the Boltzmann transport equation (BTE) in the presence of an external magnetic field. Our approach employs ab initio electron-phonon interactions and…
Exciton-phonon coupling (ExPC) is crucial for energy relaxation in semiconductors, yet the first-principles calculation of such coupling remains challenging, especially for low-dimensional systems. Here, an accurate algorithm for…
We present a perturbative method for calculating phonon properties of an insulator in the presence of a finite electric field. The starting point is a variational total-energy functional with a field-coupling term that represents the effect…
First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…
We present a method to compute optical spectra and exciton binding energies of molecules and solids based on the solution of the Bethe-Salpeter equation (BSE) and the calculation of the screened Coulomb interaction in finite field. The…
Transition-metal dichalcogenide heterostructures exhibit moir\'e patterns that spatially modulate the electronic structure across the material's plane. For certain material pairs, this modulation acts as a potential landscape with deep,…
Macroscopic quantum coherence emerges when bosons condense into a Bose-Einstein condensate (BEC). First observed as a single-component superfluid in helium, BECs later emerged in ultracold atomic gases at nanokelvin temperatures as weakly…
The recent experimental observation of dissipation-induced structural instability provides new opportunities for exploring the competition mechanism between stationary and nonstationary dynamics [Science 366, 1496 (2019)]. In that study,…
An excitonic insulator phase is expected to arise from the spontaneous formation of electron-hole pairs (excitons) in semiconductors where the exciton binding energy exceeds the size of the electronic band gap. At low temperature, these…