Related papers: Derivation of the spin Hamiltonians for Fe in MgO
Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…
We have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
Combining density-functional theory calculations and microscopic tight-binding models, we investigate theoretically the electronic and magnetic properties of individual substitutional transition-metal impurities (Mn and Fe) positioned in…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
We report an extensive first-principles investigation of impurity-induced device-to-device variability of spin-polarized quantum tunneling through Fe/MgO/Fe magnetic tunnel junctions (MTJ). In particular, we calculated the tunnel…
The magnetic and electronic structures of $3d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized…
We present a systematic ab initio study based on density-functional calculations to understand impurity effects in iron-based superconductors. Effective tight-binding Hamiltonians for the d-bands of LaFeAsO with various transition-metal…
We report on the local electronic structure of Fe impurities in MgO thin films. Using soft x-ray absorption spectroscopy (XAS) we verified that the Fe impurities are all in the 2+ valence state. The fine details in the line shape of the Fe…
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 describe a simple scheme to construct a low-energy effective Hamiltonian H_eff for highly correlated systems containing non-metals like O, P or As (O in what follows) and a transition-metal (M) as the active part in the electronic…
In this Letter we report the first LDA+DMFT (method combining Local Density Approximation with Dynamical Mean-Field Theory) results of magnetic and spectral properties calculation for paramagnetic phases of FeO at ambient and high pressures…
Density functional theory was applied to study influence of the isolated impurity located on the regular site of the alpha-Fe crystal on the charge and spin density (hyperfine interactions) on the iron nucleus. Calculations were performed…
An effective electronic Hamiltonian for transition metal oxide compounds is presented. For Mn-oxides, the Hamiltonian contains spin-2 ``spins'' and spin-3/2 ``holes'' as degrees of freedom. The model is constructed from the Kondo-lattice…
We study the nature of spin excitations of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co and Ni) deposited on a Cu$_2$N/Cu(100) surface using both spin-polarized density functional theory (DFT) and exact diagonalization of an…
The electronic structure of Fe impurity in MgO was calculated by the linear muffin-tin orbital--full-potential method within the conventional local-density approximation (LDA) and making use of the LDA+$U$ formalism. The importance of…
The electronic and magnetic states of $\beta$-MnO$_{2}$ in terms of hydrogen impurities have been investigated by muon spin rotation ($\mu$SR) technique combined with density-functional theory (DFT) calculations for muon as pseudo-hydrogen.…
We employ dynamical mean-field theory (DMFT) combined with density functional theory (DFT) and the non-equilibrium Green's function technique to investigate the steady-state transport properties of an Fe/MgO/Fe magnetic tunnel junction…
Theoretical and experimental investigation of the electronic and magnetic structure of transition metal atoms on an insulating interface with a metallic substrate at low temperatures is quite challenging. In this paper, we show a density…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…