Related papers: Systematic first-principles study of impurity hybr…
Recently the interest in chalcopyrite semiconductor nanostructures has increased because of their non-toxicity and their wide direct bandgap. Likewise, structures with non-trivial geometry are particularly interesting because of their…
The impurity effects are studied for the BiS_{2}- layered superconductors based on a two orbital model with the Bogoliubov-de-Gennes technique. The superconducting critical temperature (T_{c}) as a function of the mpurity concentration is…
The local variation of grain boundary atomic structure and chemistry caused by segregation of impurities influences the macroscopic properties of poylcrystalline materials. Here, the effect of co-segregation of carbon and boron on the…
We investigate the formation of magnetic Bose polaron, an impurity atom dressed by spin-wave excitations, in a one-dimensional spinor Bose gas. In terms of an effective potential model the impurity is strongly confined by the host…
The role of the spin-phonon coupling in spin-Peierls chains doped with spin-0 or spin-1 impurities is investigated by various numerical methods such as exact diagonalization, quantum Monte Carlo simulations and Density Matrix…
High-throughput density functional calculations are used to investigate the effect of interstitial B, C and N atoms on 21 alloys reported to crystallize in the cubic Cu$_3$Au structure. It is shown that the interstitials can have a…
Achieving impurity and helium ash control is a crucial issue in the path towards fusion-grade magnetic confinement devices, and this is particularly the case of helical reactors, whose low-collisionality ion-root operation scenarios usually…
The bulk properties and impurity effect in the one-dimensional S=1/2 Heisenberg model with dimerization and next-nearest-neighbor exchange are studied by the density matrix renormalization group (DMRG) and exact diagonalization methods.…
Orbital and spin ordering phenomena in strongly correlated systems are commonly studied using the local-density approximation + dynamical mean-field theory approach. Typically, however, such simulations are restricted to simplified models…
We provide a detailed derivation of the low-energy model for Zn-diluted La2CuO4 in the limit of low doping together with a study of the ground-state properties of that model. We consider Zn-doped La2CuO4 within a framework of the three-band…
We develop a two-orbital Hubbard model of electron correlations in ultrathin (111)-oriented fcc films of late transition metals such as Co and Ni. Our model indicates that the Mott-Hund's interaction results in ferromagnetic…
We consider a magnetic impurity which interacts by hybridization with a system of weakly correlated electrons and determine the energy of the ground state by means of an 1/N_f expansion. The correlations among the conduction electrons are…
Within the effective mass approximation and variational method the effect of dielectric constant mismatch between the size-quantized semiconductor sphere, coating and surrounding environment on impurity binding energy in both the absence…
Using ab initio calculations based on density-functional theory we have performed a theoretical investigation of substitutional boron and nitrogen impurities in silicon carbide (SiC) nanoribbons. We have considered hydrogen terminated SiC…
Hybridization of atomic orbitals is a widely appreciated phenomenon whose impact on the structure and properties of, for example, organic molecules is well-established. Here, we demonstrate that hybridization also dramatically impacts the…
Nitrogen impurities help to stabilize the negatively-charged-state of NV$^-$ in diamond, whereas magnetic fluctuations from nitrogen spins lead to decoherence of NV$^-$ qubits. It is not known what donor concentration optimizes these…
We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for…
A magnetic atomic impurity inside a superconductor locally distorts superconductivity. They scatter Cooper pairs as a potential with broken time-reversal symmetry, what leads to localized bound states with subgap excitation energies, named…
The local environment and the charge state of a nickel impurity in cubic Ba$_{0.8}$Sr$_{0.2}$TiO$_3$ are studied by XAFS spectroscopy. According to the XANES data, the mean Ni charge state is $\sim$2.5+. An analysis of the EXAFS spectra and…
The problem of an impurity electron in a quantum ring (QR) in the presence of a radially directed strong external electric field is investigated in detail. Both an analytical and a numerical approach to the problem are developed. The…