Related papers: First-principles Calculations of Engineered Surfac…
We determined the bulk electronic structure in the prototypical Heusler compound Cu$_2$MnAl by measuring the Angular Correlation of Annihilation Radiation (2D-ACAR) using spin-polarized positrons. To this end, a new algorithm for…
We report on the structural and magnetic properties of single and double atomic layers of Mn on a clean and unreconstructed Nb(110) substrate. Low-temperature scanning tunneling spectroscopy measurements reveal a proximity-induced…
Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations…
Semiconductor nanocrystals are being used as hosts to trap and manipulate single spins. Spins in nanocrystals can have different properties than their bulk counterparts, owing both to quantum confinement and surface effects. We will show…
Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb),…
The Mn-terminated (001) surface of the stable anti-ferromagnetic insulating phase of cubic perovskite CaMnO$_3$ is found to undergo a magnetic reconstruction consisting on a spin-flip process at surface: each Mn spin at the surface flips to…
We compute nuclear spin dependent structure functions using a dynamical model for bound nucleon densities and hence calculate nuclear modifications to asymmetries observed in recent doubly polarised deep inelastic scattering experiments. We…
First principles total-energy pseudopotential calculations have been performed to investigate STM images of the (110) cross-sectional surface of Mn-doped GaAs. We have considered configurations with Mn in interstitial positions in the…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
A scanning tunneling microscope (STM) with a magnetic tip that has a sufficiently strong spin-polarization can be used to map the sample's spin structure down to the atomic scale but usually lacks the possibility to absolutely determine the…
The problem of electron resonant and non-resonant scatterings on two magnetized barriers is studied in the one-dimension. The transfer-matrix is built up to exactly calculate the coefficient of the electron transmittance through the system…
We present a computational study of individual and pairs of substitutional Mn impurities on the (110) surface of GaAs samples based on density functional theory. We focus on the anisotropy properties of these magnetic centers and their…
The local electronic structure of Nd2CuO4 is determined from ab-initio cluster calculations in the framework of density functional theory. Spin-polarized calculations with different multiplicities enable a detailed study of the charge and…
Spin-polarizabilities are predicted by calculating the cross-section difference $\sigma_{3/2}-\sigma_{1/2}$ from available data for the resonance couplings $A_{3/2}$ and $A_{1/2}$ and CGLN amplitudes. The forward spin-polarizabilities are…
The results of the electronic structure calculations performed on SmN by using the LDA+U method with and without including the spin-orbit coupling are presented. Within the LDA+U approach, a N(2$p$) band polarization of $\simeq 0.3\ \mu_B$…
We study the triangular antiferromagnet Cu$_3$ in external electric fields, using symmetry group arguments and a Hubbard model approach. We identify a spin-electric coupling caused by an interplay between spin exchange, spin-orbit…
Stabilization of unusual spin-orbit driven magnetic orderings are achieved for chains of Mn atoms deposited on a W(110) substrate. First-principles electronic structure calculations show that the ground state spin configuration is…
The pathway toward the tailored synthesis of materials starts with precise characterization of the conformational properties and dynamics of individual molecules. Electron spin resonance based scanning tunneling microscopy can potentially…
An averaging procedure is proposed to account for spectral features of correlated one-dimensional systems in the presence of non-magnetic impurities. The dynamical spin structure factor for a corresponding random ensemble of Heisenberg…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…