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Ultra-scaled FinFET transistors bear unique fingerprint-like device-to-device differences attributed to random single impurities. This paper describes how, through correlation of experimental data with multimillion atom tight-binding…
Electronic friction-Langevin dynamics (EF-LD) provides an efficient framework for capturing nonadiabatic effects at solid surfaces, with particular relevance to electrochemistry and molecular electronics. In this work, we investigate…
A numerical method for calculation of the electronic structure of transition metal impurities in semiconductors based on the Green function technique is developed. The electronic structure of 3d impurity is calculated within the LDA+U…
Finding suitable p-type dopants, as well as reliable doping and characterization methods for the emerging wide bandgap semiconductor $\beta$-$Ga_2O_3$ could strongly influence and contribute to the development of the next generation of…
[111] ordered common atom strained layer superlattices (in particular the common anion GaSb/InSb system and the common cation InAs/InSb system) are investigated using the ab initio full potential linearized augmented plane wave (FLAPW)…
Using the ab initio FLAPW-GGA method we examine the electronic and magnetic properties of nitrogen-doped non-magnetic sesquioxide La2O3 emphasizing the role of doping sites in the occurrence of d0-magnetism. We predict the magnetization of…
The LMTO method based on the density-functional theory and the semi-empirical INDO method based on the Hartree--Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two…
The electronic friction-Langevin dynamics (EF-LD) offers a simplified framework for describing nonadiabatic effects at metal surfaces, particularly in electrochemical and molecular electronic applications. We investigate the electronic…
We analyze the electronic properties of bilayer graphene with Bernal stacking and a low concentration of adatoms. Assuming that the host bilayer lies on top of a substrate, we consider the case where impurities are adsorbed only on the…
First-principles FLAPW-GGA calculations have been performed with the purpose to determine the peculiarities of the structural, electronic, magnetic properties and stability for a family of related ether carbides M3W3C and M6W6C (where M= Fe…
The hyperfine interaction between the quadrupole moment of atomic nuclei and the electric field gradient (EFG) provides information on the electronic charge distribution close to a given atomic site. In ferroelectric materials, the loss of…
We revisit the problem of a single quantum impurity on the edge of a two-dimensional time-reversal invariant topological insulator and show that the zero temperature phase diagram contains a large local moment region for antiferromagnetic…
The theory of impurities in excitonic insulator is investigated in the light of the recent experiments on hexaborides. First, we study the bound state around the impurity and find that the bound state emerges when ${Re}\Delta$ is positive.…
Defects in two-dimensional conformal field theories (CFTs) contain signatures of their characteristics. In this work, we compute the entanglement entropy (EE) and the entanglement negativity (EN) of subsystems in the presence of energy and…
We present a comparison between accurate \textit{ab initio} calculations and a high-quality experimental data set (1986-2002) of electric-field gradients and magnetic hyperfine fields of Cd at different sites on Ni, Cu, Pd and Ag surfaces.…
In a number of systems, including certain semiconductors and unconventional superconductors, the effective density of states varies near the Fermi energy like $|E-E_F|^r$. The behavior of dilute magnetic impurities in such systems is…
We present a detailed analysis of the electronic and optical properties of two-electron quantum dots with a two-dimensional Gaussian confinement potential. We study the effects of Coulomb impurities and the possibility of manipulate the…
We consider an electron in two dimensions submitted to a magnetic field and to the potential of impurities. We show that when the electron is confined to a half-space by a planar wall described by a smooth increasing potential, the total…
Many cuprate superconductors possess an unusual charge-ordered phase that is characterized by an approximate $d_{x^2-y^2}$ intra-unit cell form factor and a finite modulation wavevector $\bq^\ast$. We study the effects impurities on this…
We develop an analytic-gradient based method for relativistic coupled-cluster calculations of effective electric field, $\mathcal{E}_{\text{eff}}$, with improved efficiency and robustness over the previous state of the art. The enhanced…