Related papers: First-principles calculations for Fe impurities in…

The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…

We show that the pinning of collective charge and spin modes by impurities in the cuprate superconductors leads to qualitatively different fingerprints in the local density of states (LDOS). In particular, in a pinned (static) spin droplet,…

A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…

We investigate in-gap states emerging when a single $3d$ transition metal impurity is embedded in topological insulators (Bi$_2$Te$_3$ and Bi$_2$Se$_3$). We use a combined approach relying on first-principles calculations and an Anderson…

A spin-fermion model that captures the charge-transfer properties of Cu-based high critical temperature superconductors is introduced and studied via Monte Carlo simulations. The strong Coulomb repulsion among $d$-electrons in the Cu…

We perform ab initio electronic structure calculations of the intermetallic compound CeFeGe3 by means of the Tight Binding Linear Muffin-Tin Orbitals-Atomic Sphere Approximation (TB-LMTO-ASA) within the Local Spin Density Approximation…

We study the effect of a single non-magnetic impurity in A$_{y}$Fe$_{2-x}$Se$_{2}$ (A=K, Rb, or Cs) superconductors by considering various pairing states based on a three-orbital model consistent with the photoemission experiments. The…

We perform first-principles calculation to study the electronic structure of HgBa$_{2}$Ca$_{n-1}$Cu$_{n}$O$_{2n+2+x}$ copper oxides up to $n = 6$ for the undoped parent compound $(x = 0)$ and up to $n = 3$ for the doped compound $(x > 0)$…

The coupling between localized magnetic moments and itinerant electrons presents a plethora of interesting physics. The low-energy physics of some quantum impurity systems can be described using conformal field theory (CFT). In this paper,…

We report the results of an ab initio modeling of substitutional impurities such as zinc, copper and zirconium ions incorporated into the magnesium sublattice of MgB2. The goal of computational studies was to gain an atomistic understanding…

We study a quantum impurity coupled to the edge states of a two-dimensional helical topological superconductor, i.e., to a pair of counterpropagating Majorana fermion edge channels with opposite spin polarizations. For an impurity described…

We solve the problem of a magnetic impurity coupled to a U(1) quantum spin liquid with spinon Fermi surface and compute the impurity spectral function. Using the slave rotor mean field approach combined with gauge field fluctuations, we…

We have studied the electronic and local magnetic structure of the hydrogen interstitial impurity at the tetrahedral site in diamond-structure Ge, using an empirical tight binding + dynamical mean field theory approach because within the…

We calculate the screening charge density distribution due to a point charge, such as that of a positive muon ($\mu^+$), placed between the planes of a highly anisotropic layered metal. In underdoped hole cuprates the screening charge…

Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…

We present first-principles based density functional theory calculations of the electronic and magnetic structure of CrO2 with 3d (Ti through Cu) and 4d (Zr through Ag) substitutional impurities. We find that the half-metallicity of CrO2…

A method to calculate the effective spin Hamiltonian for a transition metal impurity in a non- magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In a first step we calculate the electronic structure…

We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…

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…

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…