Substrate-Controlled Magnetism: Fe Nanowires on Vicinal Cu Surfaces.

Here we present a novel approach to controlling magnetic interactions between atomic-scale nanowires. Our calculations demonstrate the possibility to tune magnetic properties of Fe nanowires formed on vicinal Cu surfaces. Both intrawire and interwire magnetic exchange parameters are extracted from density functional theory (DFT) calculations.

Variation of magnetic properties of SrFeMoO due to oxygen vacancies.

Oxygen vacancies can be of utmost importance for improving or deteriorating physical properties of oxide materials. Here, we studied from first-principles the electronic and magnetic properties of oxygen vacancies in the double perovskite SrFeMoO (SFMO). We show that oxygen vacancies can increase the Curie temperature in SFMO, although the total magnetic moment is reduced at the same time.

Observation and Structure Determination of an Oxide Quasicrystal Approximant.

We report on the first observation of an approximant structure to the recently discovered two-dimensional oxide quasicrystal. Using scanning tunneling microscopy, low-energy electron diffraction, and surface x-ray diffraction in combination with ab initio calculations, the atomic structure and the bonding scheme are determined. The oxide approximant follows a 3^{2}.

Toward Versatile Sr2FeMoO6-Based Spintronics by Exploiting Nanoscale Defects.

To actualize the high spintronic application potential of complex magnetic oxides, it is essential to fabricate these materials as thin films with the best possible magnetic and electrical properties. Sr2FeMoO6 is an outstanding candidate for such applications, but presently no thin film synthesis route, which would preserve the magnetic properties of bulk Sr2FeMoO6, is currently known. In order to address this problem, we present a comprehensive experimental and theoretical study where we link the magnetic and half metallic properties of Sr2FeMoO6 thin films to lattice strain, Fe-Mo antisite disorder and oxygen vacancies.

Quantitative description of short-range order and its influence on the electronic structure in Ag-Pd alloys.

We investigate the effect of short-range order (SRO) on the electronic structure in alloys from the theoretical point of view using density of states (DOS) data. In particular, the interaction between the atoms at different lattice sites is affected by chemical disorder, which in turn is reflected in the fine structure of the DOS and, hence, in the outcome of spectroscopic measurements. We aim at quantifying the degree of potential SRO with a proper parameter.

The low-temperature magnetostructure and magnetic field response of Pr0.9Ca0.1MnO3: the roles of Pr spins and magnetic phase separation.

With the goal of elucidating the background of photoinduced ferromagnetism phenomena observed in the perovskite structured (Pr,Ca) manganites, the low-temperature magnetostructure of the material Pr0.9Ca0.1MnO3 was revised using cold neutron powder diffraction, SQUID magnetometry and ab initio calculations.

Ab initio study of the p-hole magnetism at polar surfaces of ZnO: the role of correlations.

A standard local density approximation and its self-interaction corrected version are applied to study spontaneous magnetization, promoted by localized p electron holes, of polar oxygen-terminated ZnO surfaces. The electronic properties and magnetic exchange interactions of three different facets are calculated. It is demonstrated that partially filled oxygen p orbitals of the polar surfaces exhibit magnetic moment formation and long range magnetic order leading to the occurrence of a ferromagnetic ground state.

Numerical solution of the relativistic single-site scattering problem for the Coulomb and the Mathieu potential.

For a reliable fully-relativistic Korringa-Kohn-Rostoker Green function method, an accurate solution of the underlying single-site scattering problem is necessary. We present an extensive discussion on numerical solutions of the related differential equations by means of standard methods for a direct solution and by means of integral equations. Our implementation is tested and exemplarily demonstrated for a spherically symmetric treatment of a Coulomb potential and for a Mathieu potential to cover the full-potential implementation.

Study of electronic and magnetic properties and related x-ray absorption spectroscopy of ultrathin Co films on BaTiO3.

We present a first-principles study of electronic and magnetic properties of thin Co films on a BaTiO3(0 0 1) single crystal. The crystalline structure of 1-3 monolayer thick Co films was determined and served as input for calculations of the electronic and magnetic properties of the films. The estimation of exchange constants indicates that the Co films are ferromagnetic with a high critical temperature, which depends on the film thickness and the interface geometry.

Study of the negative magneto-resistance of single proton-implanted lithium-doped ZnO microwires.

The magneto-transport properties of single proton-implanted ZnO and of Li(7%)-doped ZnO microwires have been studied. The as-grown microwires were highly insulating and not magnetic. After proton implantation the Li(7%) doped ZnO microwires showed a non-monotonous behavior of the negative magneto-resistance (MR) at temperature above 150 K.

Stabilizing the magnetic moment of single holmium atoms by symmetry.

Single magnetic atoms, and assemblies of such atoms, on non-magnetic surfaces have recently attracted attention owing to their potential use in high-density magnetic data storage and as a platform for quantum computing. A fundamental problem resulting from their quantum mechanical nature is that the localized magnetic moments of these atoms are easily destabilized by interactions with electrons, nuclear spins and lattice vibrations of the substrate. Even when large magnetic fields are applied to stabilize the magnetic moment, the observed lifetimes remain rather short (less than a microsecond).

Numerical simulation of Electron Energy Loss Spectroscopy using a Generalized Multipole Technique.

We numerically simulate low-loss Electron Energy Loss Spectroscopy (EELS) of isolated spheroidal nanoparticles, using an electromagnetic model based on a Generalized Multipole Technique (GMT). The GMT is fast and accurate, and, in principle, flexible regarding nanoparticle shape and the incident electron beam. The implemented method is validated against reference analytical and numerical methods for plane-wave scattering by spherical and spheroidal nanoparticles.

Impact of atomic structure on the magnon dispersion relation: a comparison between Fe(111)/Au/W(110) and Fe(110)/W(110).

We present a combined experimental and theoretical study of the interplay between the atomic structure and the magnon excitations in low dimensional ferromagnets. Two monolayer thick Fe films on W(110) with and without a Au buffer layer are investigated. Our experiments show that adding the Au layer leads to a significant softening of the magnons.

Magnetic excitations of rare earth atoms and clusters on metallic surfaces.

Magnetic anisotropy and magnetization dynamics of rare earth Gd atoms and dimers on Pt(111) and Cu(111) were investigated with inelastic tunneling spectroscopy. The spin excitation spectra reveal that giant magnetic anisotropies and lifetimes of the excited states of Gd are nearly independent of the supporting surfaces and the cluster size. In combination with theoretical calculations, we argue that the observed features are caused by strongly localized character of 4f electrons in Gd atoms and clusters.

The T-Matrix method in electron energy loss and cathodoluminescence spectroscopy calculations for metallic nano-particles.

In this paper, we present the application of the T-Matrix method (TMM) for the calculation of Electron Energy Loss Spectra (EELS), cathodoluminescence spectra (CLS) and far-field patterns produced by metallic nano-particles. Being frequently used in electromagnetic scattering calculations, the TMM provides an efficient tool for EELS calculations as well and can be employed, e.g.

Magnetic properties of Pd atomic chains formed during submonolayer deposition of 3d metals on Pd(110).

Recently, an unusual intermixing-driven scenario for the growth of atomic Pd chains on a Pd(110) surface during deposition of 3d metal atoms has been predicted (Stepanyuk 2009 Phys. Rev. B 79 155410) and confirmed by STM and STS experiments (Wie et al 2009 Phys.

Comparison of numerical methods in near-field computation for metallic nanoparticles.

Four widely used electromagnetic field solvers are applied to the problem of scattering by a spherical or spheroidal silver nanoparticle in glass. The solvers are tested in a frequency range where the imaginary part of the scatterer refractive index is relatively large. The scattering efficiencies and near-field results obtained by the different methods are compared to each other, as well as to recent experiments on laser-induced shape transformation of silver nanoparticles in glass.

Electric field as a switching tool for magnetic states in atomic-scale nanostructures.

One of the most promising candidates for the construction of ultrahigh-density storage media is low-dimensional atomic-scale magnetic nanostructures exhibiting magnetic bi- or multistability. Here we propose a novel route of locally controlling and switching magnetism in such nanostructures. Our ab initio studies reveal that externally applied electric field can be used for this purpose.

Magnetic effects of defect pair formation in ZnO.

In order to gain insight into the so-called d(0)-magnetic properties of defective ZnO we have carried out first principles calculations on various types of defects formed by intrinsic defects and doped atoms as well as pairs of them. The doped atoms include N and H. In agreement with previous works we find several possibilities to create magnetic defects especially by hole formation.

Tailoring magnetic interlayer coupling in La0.7Sr0.3MnO3/SrRuO3 superlattices.

The magnetic interlayer coupling in La0.7Sr0.3MnO3/SrRuO3 superlattices was investigated.

Preparing large-aspect-ratio prolate metal nanoparticles in glass by simultaneous femtosecond multicolor irradiation.

By irradiating spherical metal nanoparticles embedded in glass with several hundred ultrashort laser pulses at peak intensities of 0.2-1.5 TWcm(2), dichroic microstructures can be written in these nanocomposite materials.

Switching a single spin on metal surfaces by a STM Tip: Ab Initio studies.

The exchange coupling between single 3d magnetic adatoms (Cr, Mn, Fe, and Co) adsorbed on a Cu(001) surface and a Cr STM tip is studied with ab initio calculations. We demonstrate that the spin direction of single adatoms can be controlled by varying the tip-substrate distance, and the sign of the exchange energy is determined by the competition of the direct and the indirect interactions between the tip and the adatom. Based on the spin-dependent transport calculations, we find a magnetoresistance of about 70% at short tip-substrate distances.

Strain relief guided growth of atomic nanowires in a Cu3N-Cu(110) molecular network.

A self-corrugated Cu(3)N-Cu(110) molecular network shows the potential to overcome the element dependence barrier as demonstrated by epitaxial growth of atomic nanowires (approximately 1 nm in width) among various 3d, 4d, and 5d elements. Scanning tunneling microscopy shows that all of the investigated atomic nanowires share an identical structure, featuring uniform width, height, orientation and the same minimum separation distance. Ab initio study reveals that the formation mechanism of atomic nanowires can be directly attributed to a strain relief guided asymmetric occupation of atoms on the originally symmetric crest zone of the corrugated network.

Self-interaction correction in multiple scattering theory: application to transition metal oxides.

We apply to transition metal monoxides the self-interaction corrected (SIC) local spin density approximation, implemented locally in the multiple scattering theory within the Korringa-Kohn-Rostoker (KKR) band structure method. The calculated electronic structure and in particular magnetic moments and energy gaps are discussed in reference to the earlier SIC results obtained within the linear muffin-tin orbital atomic sphere approximation band structure method, involving transformations between Bloch and Wannier representations, in order to solve the eigenvalue problem and calculate the SIC charge and potential. Since the KKR method can be easily extended to treat disordered alloys, by invoking the coherent potential approximation (CPA), in this paper we compare the CPA approach and supercell calculations to study the electronic structure of NiO with cation vacancies.

Direct evidence for the effect of quantum confinement of surface-state electrons on atomic diffusion.

We report on the direct observations of the effect of quantum confinement of surface-state electrons on atomic diffusion. Confined electronic states induced by open nanoscale resonators [consisting of two parallel monatomic Cu chains on Cu(111)] are studied by means of scanning tunneling microscope measurements and first-principles calculations. Strongly anisotropic diffusion of adatoms around and inside resonators is revealed at low temperatures.