Related papers: Systematic first-principles study of impurity hybr…
A model of interstitial impurity migration is proposed which explains the redistribution of ion-implanted boron in low-temperature annealing of nonamorphized silicon layers. It is supposed that nonequilibrium boron interstitials are…
We report a first-principles theoretical study of hyperfine interactions, zero-point effects and defect energetics of muonium and hydrogen impurities in silicon and germanium. The spin-polarized density functional method is used, with the…
To describe the scattering of superconducting quasiparticles from non-magnetic (Zn) or magnetic (Ni) impurities in optimally doped high T$_c$ cuprates, we propose an effective Anderson model Hamiltonian of a localized electron hybridizing…
Motivated by the recent angle-resolved photoemission spectroscopy (ARPES) on FeSe and iron pnictide families of iron-based superconductors, we have studied the orbital nematic order and its interplay with antiferromagnetism within the…
Within a rather general tight-binding framework, we studied the magnetic properties of Ni$_{n}$ clusters with $n=9$ through 60. In addition to usual hopping, exchange, and spin-orbit coupling terms, our Hamiltonian also included orbital…
Integrable Kondo impurities in the one-dimensional supersymmetric U model of strongly correlated electrons are studied by means of the boundary graded quantum inverse scattering method. The boundary K matrices depending on the local…
Weyl semimetals are prominent examples of topologically protected quantum matter. These materials are the three-dimensional counterparts of graphene and great efforts are being devoted to achieve a thorough understanding of their…
We theoretically analyze the effect of the inversion symmetry breaking on the structure of the impurity molecular states in Weyl metals. We show that for the case of a highly noncentrosymmetric Weyl metallic host, the standard picture of…
We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and MoS$_2$ to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent…
We analyse the effects of doping Holmium impurities into the full-Heusler ferromagnetic alloy Co$_2$MnSi. Experimental results, as well as theoretical calculations within Density Functional Theory in the "Local Density Approximation plus…
In this work we study the two-orbital Hubbard model on a square lattice in the presence of hybridization between nearest-neighbor orbitals and a crystal-field splitting. We use a highly reliable numerical technique based on the density…
We use a trial wave function to study the spin-1/2 Kondo effect of a helical metal on the surface of a three-dimensional topological insulator. While the impurity spin is quenched by conduction electrons, the spin-spin correlation of the…
The mechanical properties of the stoichiometric B2 $\beta$-phase of NiAl are well established, however the effect of off-stoichiometric composition on the fracture toughness has not yet been systematically studied over the entire…
A formalism is developed to treat magnetic impurities in a Mott-Hubbard antiferromagnetic insulator within a representation involving multiple orbitals per site. Impurity scattering of magnons is found to be strong when the number of…
We study the competition of Coulomb interaction and hybridization effects in the five-orbital Anderson impurity model by means of continuous time quantum Monte Carlo, exact diagonalization, and Hartree Fock calculations. The dependence of…
Interfacial interactions are crucial in a variety of fields and can greatly affect the electric, magnetic, and chemical properties of materials. Among them, interface orbital hybridization plays a fundamental role in the properties of…
Quantum states induced by single-atomic impurities are at the frontier of physics and material science. While such states have been reported in high-temperature superconductors and dilute magnetic semiconductors, they are unexplored in…
We consider an Anderson impurity model in which the locally correlated orbital is coupled to a host with a gapped density of states. Single-particle dynamics are studied, within a perturbative framework that includes both explicit…
The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety…
We study effects of nonmagnetic impurities in a Spin Bose-Metal (SBM) phase discovered in a two-leg triangular strip spin-1/2 model with ring exchanges (D. N. Shenget al, arXiv:0902.4210). This phase is a quasi-1D descendant of a 2D spin…