Related papers: Vacancy complexes with oversized impurities in Si …
As applied to the numerical simulation of electron transport and scattering processes in semiconductors an efficient model describing the scattering of electrons by the ionized impurities is proposed. On the example of GaAs at 77 and 300 K…
The family of multi-layered superconductors derived from the doped topological insulator Bi$_2$Se$_3$ has been found to be unusually robust against non-magnetic disorder. Recent experimental studies have highlighted the fact that the…
We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic structure of the As vacancy in the +1 charge state on the…
Stability and charge states of vacancy in Si$_{29}$ and Si$_{38}$ clusters have been calculated by non-conventional tight-binding method and molecular dynamics. Based on the theoretical calculations, it was shown that the vacancy in pure…
We investigate novel structures which arise from the compactification of vacuumless kinks in scalar field models coupled to impurities that preserve half the BPS sectors, described by first-order equations. We also investigate the behavior…
The electronic structure of four polytypes (beta, gamma, delta and epsilon) of hexagonal GaSe and InSe is calculated from first principles, using the WIEN2k and VASP codes and PBEsol prescription for the exchange-correlation potential,…
We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…
The advent of monochromated electron energy-loss spectroscopy has enabled atomic-resolution vibrational spectroscopy, which triggered interest in spatially localized or quasi-localized vibrational modes in materials. Here we report the…
To realize high-temperature operation of Si qubits, deep impurity levels with large confinement energy, which are hardly thermally excited, have been introduced into Si wafers. Group II impurity Zn and group VI impurities S and Se, which…
High spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO and BeO were analyzed by first principles calculations. The spin-polarized vacancy-induced level is located in the band gap in GaP, ZnO and BeO. In the nitrides, the stronger…
Quantum spin impurities coupled to superconductors are under intense investigation for their relevance to fundamental research as well as the prospects to engineer novel quantum phases of matter. Here we develop a large-$N$ mean-field…
The negatively charged silicon vacancy [V$_\text{Si}(-)$] in silicon carbide (SiC) is a paramagnetic and optically active defect in hexagonal SiC. V$_\text{Si}(-)$ defect possesses $S = 3/2$ spin with long spin coherence time and can be…
Understanding the unique properties of ultra-wide band gap semiconductors requires detailed information about the exact nature of point defects and their role in determining the properties. Here, we report the first direct microscopic…
We study the properties of a quantum impurity embedded in a superconducting host of a d-wave symmetry. The superconductor is described by the extended negative $U$ Hubbard model while the impurity introduces a repulsive interaction to the…
Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…
We explore the effect of using two-dimensional matter-wave vortices to confine an ensemble of bosonic quantum impurities. This is modelled theoretically using a mass-imbalanced homogeneous two component Gross-Pitaevskii equation where each…
Using angle-resolved photoemission spectroscopy (ARPES), we studied the effect of the impurity potential on the electronic structure of FeTe$_{0.5}$Se$_{0.5}$ superconductor by substituting 10\% of Ni for Fe which leads to an electron…
Large-scale and gap error free calculations of the electronic structure of vacancies in 4H-SiC have been carried out using a hybrid density functional (HSE06) and an accurate charge correction scheme. Based on the results the carbon vacancy…
We study the properties of the impurity band in heavily-doped non-magnetic semiconductors using the Jacobi-Davidson algorithm and the supervised deep learning method. The disorder averaged inverse participation ratio (IPR) and thouless…
The electronic structure near defects (such as impurities) in superconductors is explored using a new, fully self-consistent technique. This technique exploits the short-range nature of the impurity potential and the induced change in the…