Related papers: Bulk and sub-surface donor bound excitons in silic…
We study heavy-ion fusion reactions at energies near the Coulomb barrier, in particular with neutron-rich radioactive ion beams. Dynamic microscopic calculations are carried out on a three-dimensional lattice using the Density-Constrained…
Topological quantum phase transitions intrinsically intertwine self-similarity and topology of many-electron wave-functions, and divining them is one of the most significant ways to advance understanding in condensed matter physics. Our…
A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co…
The Coulomb-nuclear interference is studied as a function of the projectile ground-state binding energy in the 8Li + 12C and 8Li + 208Pb breakup reactions, by considering an arbitrary range for the 8Li ground-state binding energies…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
Electronic correlations arise from the competition between the electrons' kinetic and Coulomb interaction energy and give rise to a rich phase diagram and many emergent quasiparticles. The binding of doubly-occupied and empty sites into a…
The optical properties of transition metal dichalcogenide monolayers such as the two-dimensional semiconductors MoS$_2$ and WSe$_2$ are dominated by excitons, Coulomb bound electron-hole pairs. The light emission yield depends on whether…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
Monolayer transition metal dichalcogenides (TMDs) exhibit a remarkably strong Coulomb interaction that manifests in tightly bound excitons. Due to the complex electronic band structure exhibiting several spin-split valleys in the conduction…
The exchange and correlation $E_{xc}$ of strongly correlated electrons in 2D layers of finite width are studied as a function of the density parameter $r_s$, spin-polarization $\zeta$ and the temperature $T$. We explicitly treat…
We present a minimalistic equilateral triangular lattice model, from which we derive electron and exciton band structures for semiconducting transition-metal dichalcogenides. With explicit consideration of the exchange interaction, this…
Donor impurities in wide direct band gap semiconductors provide a promising platform for spin--photon quantum technologies by combining a donor spin qubit with optically addressable transitions. In ZnO, the shallow donor with the largest…
Donors in silicon are now demonstrated as one of the leading candidates for implementing qubits and quantum information processing. Single qubit operations, measurements and long coherence times are firmly established, but progress on…
The interacting electron and hole in transition-metal dichalcogenides is considered. For investigation of the interaction between electron and hole we obtain the Bethe-Salpeter equation for two interacting Dirac particles. The dependence of…
Using first-principles GW plus Bethe-Salpeter equation calculations, we identify anomalously strong excitonic effects in several vacancy-ordered double perovskites Cs2MX6 (M = Ti, Zr; X = I, Br). Giant exciton binding energies about 1 eV…
The effects of strong Coulomb correlations in dense three-dimensional electron-hole plasmas are studied by means of unbiased direct path integral Monte Carlo simulations. The formation and dissociation of bound states, such as excitons and…
Epitaxial strain offers an effective route to tune the physical parameters in transition metal oxides. So far, most studies have focused on the effects of strain on the bandwidths and crystal field splitting, but recent experimental and…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
We perform time-dependent simulations of spin exchange for an electron pair in laterally coupled quantum dots. The calculation is based on configuration interaction scheme accounting for spin-orbit (SO) coupling and electron-electron…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…