arXiv subjects

H. Ebert

Publications and source records attributed to H. Ebert.

90 records · Page 5Linked to original sources

arXiv2009

Cobalt nano-clusters on metal supported Xe monolayers: influence of the substrate on cluster formation kinetics and magnetism

The growth dynamics of submonolayer coverages of Cobalt during buffer layer assisted growth on Ag(111) and Pt(111) substrates is investigated by variable temperature scanning tunneling microscopy in the temperature range between 80 and 150 Kelvin. It is found that attractive cluster-substrate interactions can govern the cluster formation on the Xe buffer layer, if the Xe layer is sufficiently thin. The interpretation of the microscopy results are supported by x-ray magnetic circular dichroism which monitors the effect of cluster-substrate interactions on the formation of magnetic moments and magnetic anisotropy of Co nanocluster during the different stages of growth. {\it Ab-initio} calculations show that the cluster magnetism is controlled by the interface anisotropy, leading to perpendicular magnetization for Co on Pt(111). Limits of and new potential for nanocluster fabrication by buffer layer assisted growth are discussed.

cond-mat.mes-hall↗

arXiv2009

gamma-Mn at the border between weak and strong correlations

We investigate the role of magnetic fluctuations in the spectral properties of paramagnetic gamma-Mn. Two methods are employed. The Local Density Approximation plus Dynamical Mean-Field Theory together with the numerically exact quantum Monte-Carlo solver is used as a reference for the spectral properties. Then the same scheme is used with the computationally less demanding perturbative spin-polarized fluctuation-exchange solver in combination with the Disordered Local Moment approach, and photoemission spectra are calculated within the one-step model. It is shown that the formation of local magnetic moments in gamma-Mn is very sensitive to the value of Hund's exchange parameter. Comparison with the experimental photoemission spectra demonstrates that gamma-Mn is a strongly correlated system, with the Hubbard band formation, which cannot be described by the perturbative approach. However, minor change of parameters would transform it into a weakly correlated system.

cond-mat.str-el↗

arXiv2009

Spin-orbit induced non-collinear spin structure in deposited transition metal clusters

The influence of the spin-orbit coupling on the magnetic structure of deposited transition metal nanostructure systems has been studied by fully relativistic electronic structure calculations. The interplay of exchange coupling and magnetic anisotropy was monitored by studying the corresponding magnetic torque calculated within ab-initio and model approaches. It is found that a spin-orbit induced Dzyaloshinski-Moriya interaction can stabilise a non-collinear spin structure even if there is a pronounced isotropic ferromagnetic exchange interaction between the magnetic atoms.

cond-mat.mtrl-sci↗

arXiv2008

A new scheme to calculate the exchange tensor and its application to diluted magnetic semiconductors

A new scheme to calculate the exchange tensor $\underline{\underline{J}}_{ij}$ describing in a phenomenological way the anisotropic exchange coupling of two moments in a magnetically ordered system is presented. The ab-initio approach is based on spin-polarised relativistic multiple-scattering theory within the framework of spin-density functional theory. The scheme is applied to ferromagnetic CrTe as well as the diluted magnetic semiconductor (DMS) system Ga$_{1-x}$Mn$_{x}$As. In the later case the results show that there is a noticeable anisotropy in the exchange coupling present, although not as pronounced as suggested in recent theoretical investigations.

cond-mat.other↗

arXiv2008

Electron correlations in Co$_2$Mn$_{1-x}$Fe$_x$Si Heusler compounds

This study presents the effect of local electronic correlations on the Heusler compounds Co$_2$Mn$_{1-x}$Fe$_x$Si as a function of the concentration $x$. The analysis has been performed by means of first-principles band-structure calculations based on the local approximation to spin-density functional theory (LSDA). Correlation effects are treated in terms of the Dynamical Mean-Field Theory (DMFT) and the LSDA+U approach. The formalism is implemented within the Korringa-Kohn-Rostoker (KKR) Green's function method. In good agreement with the available experimental data the magnetic and spectroscopic properties of the compound are explained in terms of strong electronic correlations. In addition the correlation effects have been analysed separately with respect to their static or dynamical origin. To achieve a quantitative description of the electronic structure of Co$_2$Mn$_{1-x}$Fe$_x$Si both static and dynamic correlations must be treated on equal footing.

cond-mat.str-el↗

arXiv2008

Electronic transport in ferromagnetic alloys and the Slater-Pauling Curve

Experimental measurements of the residual resistivity $ρ(x)$ of the binary alloy system Fe$_{1-x}$Cr$_x$ have shown an anomalous concentration dependence which deviates significantly from Nordheim's rule. In the low ($x < 10%$) Cr concentration regime the resistivity has been found to increase linearly with $x$ until $\approx$ 10% Cr where the resistivity reaches a plateau persisting to $\approx$ 20% Cr. In this paper we present $ab$-$initio$ calculations of $ρ(x)$ which explain this anomalous behavior and which are based on the Korringa-Kohn-Rostoker (KKR) method in conjunction with the Kubo-Greenwood formalism. Furthermore we are able to show that the effects of short-range ordering or clustering have little effect via our use of the nonlocal coherent-potential approximation (NL-CPA). For the interpretation of the results we study the alloys' electronic structure by calculating the Bloch spectral function particularly in the vicinity of the Fermi energy. From the analysis of our results we infer that a similar behavior of the resistivity should also be obtained for iron-rich Fe$_{1-x}$V$_x$ alloys - an inference confirmed by further explicit resistivity calculations. Both of these alloy systems belong to the same branch of the famous Slater-Pauling plot and we postulate that other alloy systems from this branch should show a similar behavior. Our calculations show that the appearance of the plateau in the resistivity can be attributed to the dominant contribution of minority spin electrons to the conductivity which is nearly unaffected by increase in Cr/V concentration $x$ and we remark that this minority spin electron feature is also responsible for the simple linear variation of the average moment in the Slater-Pauling plot for these materials.

cond-mat.mtrl-sci↗

arXiv2008

Correlation effects in total energy of transition metals and related properties

We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear Muffin-Tin Orbital (FP-LMTO) and Korringa-Kohn-Rostoker (FP-KKR) methods with a perturbative solver for the effective impurity suitable for moderately correlated systems. We have tested the method in detail for the case of Ni and investigated the sensitivity of the results to the computational scheme and to the complete self-consistency. It is demonstrated that the LDA+DMFT method can resolve a long-standing controversy between the LDA/GGA density functional approach and experiment for equilibrium lattice constant and bulk modulus of Mn.

cond-mat.str-el↗

arXiv2008

Orbital magnetism in transition-metal systems: The role of local correlation effects

The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the previous studies based on the orbital polarization corrections we obtain an improved description of the orbital moments for wide range of studied systems as bulk Fe, Co and Ni, Fe-Co disordered alloys and 3$d$ impurities in Au. The proposed scheme can give simultaneously a correct dynamical description of the spectral function as well as static magnetic properties of correlated disordered metals.

cond-mat.str-el↗

arXiv2007

Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker non-local coherent potential approximation

We present an ab-initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker non-local coherent potential approximation. Our formalism is based upon the single-particle Kubo-Greenwood linear response and provides a natural means of incorporating the effects of short-range order upon the transport properties. We demonstrate the efficacy of the formalism by examining the effects of short-range order and clustering upon the transport properties of disordered $AgPd$ and $CuZn$ alloys.

cond-mat.mtrl-sci↗

arXiv2007

Dipolar excitations at the LIII x-ray absorption edges of the heavy rare earth metals

We report measured dipolar asymmetry ratios at the LIII edges of the heavy rare earth metals. The results are compared with a first principles calculation and excellent agreement is found. A simple model of the scattering is developed, enabling us to re-interpret the resonant x-ray scattering in these materials and to identify the peaks in the asymmetry ratios with features in the spin and orbital moment densities.

cond-mat.str-el↗

arXiv2007

Magnetic Anisotropy of Deposited Transition Metal Clusters

We present results of magnetic torque calculations using the fully relativistic spin-polarized Korringa-Kohn-Rostoker approach applied to small Co and Fe clusters deposited on the Pt(111) surface. From the magnetic torque one can derive among others the magnetic anisotropy energy (MAE). It was found that this approach is numerically much more stable and also computationally less demanding than using the magnetic force theorem that allows to calculate the MAE directly. Although structural relaxation effects were not included our results correspond reasonably well to recent experimental data.

cond-mat.mtrl-sci↗

arXiv2006

Infuence of correlation effects on the of magneto-optical properties of half-metallic ferromagnet NiMnSb

The magneto-optical spectra of NiMnSb were calculated in the framework of the Local Spin Density Approximation (LSDA) combined with Dynamical Mean-Field Theory (DMFT). Comparing with results based on plain LSDA, an additional account of many-body correlations via DMFT results in a noticably improved agreement of the theoretical Kerr-rotation and ellipticity spectra with corresponding experimental data.

cond-mat.mtrl-sci↗

arXiv2006

Bias dependent inversion of tunneling magnetoresistance in Fe/GaAs/Fe tunnel junctions

We investigated spin dependent transport through Fe/GaAs/Fe tunnel junctions. The tunneling magnetoresistance effect (TMR) was probed for different types of Fe/GaAs interfaces. For interfaces cleaned by hydrogen plasma the TMR effect is increased and observable at room temperature. If an epitaxial Fe/GaAs(001) interface is involved, the tunnel junction exhibits a bias dependent inversion of the TMR effect. This is a first experimental signature for band structure effects at a Fe/GaAs interface and relevant for spin injection experiments.

cond-mat.mes-hall↗

arXiv2005

Observation and theoretical description of the pure Fano-effect in the valence-band photo-emission of ferromagnets

The pure Fano-effect in angle-integrated valence-band photo-emission of ferromagnets has been observed for the first time. A contribution of the intrinsic spin polarization to the spin polarization of the photo-electrons has been avoided by an appropriate choice of the experimental parameters. The theoretical description of the resulting spectra reveals a complete analogy to the Fano-effect observed before for paramagnetic transition metals. While the theoretical photo-current and spin difference spectra are found in good quantitative agreement with experiment in the case of Fe and Co only a qualitative agreement could be achieved in the case of Ni by calculations on the basis of plain local spin density approximation (LSDA). Agreement with experimental data could be improved in this case in a very substantial way by a treatment of correlation effects on the basis of dynamical mean field theory (DMFT).

cond-mat.str-el↗

arXiv2005

Multiple scattering formalism for correlated systems: A KKR+DMFT approach

We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field theory (DMFT). The corresponding local multi-orbital and energy dependent self-energy is included into the set of radial differential equations for the single-site wave functions. The KKR Green's function is written in terms of the multiple scattering path operator, the later one being evaluated using the single-site solution for the $t$-matrix that in turn is determined by the wave functions. An appealing feature of this approach is that it allows to consider local quantum and disorder fluctuations on the same footing. Within the Coherent Potential Approximation (CPA) the correlated atoms are placed into a combined effective medium determined by the dynamical mean field theory (DMFT) self-consistency condition. Results of corresponding calculations for pure Fe, Ni and Fe$_{x}$Ni$_{1-x}$ alloys are presented.

cond-mat.str-el↗

arXiv2004

Ab-initio calculations of the optical and magneto-optical properties of moderately correlated systems: accounting for correlation effects

The influence of dynamical correlation effects on the magneto-optical properties of ferromagnetic Fe and Ni has been investigated. In addition the temperature dependence of the self-energy and its influence on the DOS and optical conductivity is considered. Magneto-optical properties were calculated on the basis of the one-particle Green's function, which was obtained from the DMFT-SPTF procedure. It is shown that dynamical correlations play a rather important role in weakly correlated Fe and substantially change the spectra for moderately correlated Ni. Magneto-optical properties obtained for both systems are found in better agreement with experiment than by conventional LDA calculations.

cond-mat.str-el↗

arXiv2003

The effect of the spin-orbit interaction on the band gap of half-metals

The spin-orbit interaction can cause a nonvanishing density of states (DOS) within the minority-spin band gap of half-metals around the Fermi level. We examine the magnitude of the effect in Heusler alloys, zinc-blende half metals and diluted magnetic semiconductors, using first-principles calculations. We find that the ratio of spin-down to spin-up DOS at the Fermi level can range from below 1% (e.g. 0.5% for NiMnSb) over several percents (4.2% for (Ga,Mn)As) to 13% for MnBi.

cond-mat.mtrl-sci↗

arXiv2003

Systematic theoretical study of the spin and orbital magnetic moments of 4d and 5d interfaces with Fe films

Results of ab initio calculations using the relativistic Local Spin Density theory are presented for the magnetic moments of periodic 5d and 4d transition metal interfaces with bcc Fe(001). In this systematic study we calculated the layer-resolved spin and orbital magnetic moments over the entire series. For the Fe/W(001) system, the Fe spin moment is reduced whilst its orbital moment is strongly enhanced. In the W layers a spin moment is induced, which is antiparallel to that of Fe in the first and fourth W layers but parallel to Fe in the second and third W layers. The W orbital moment does not follow the spin moment. It is aligned antiparallel to Fe in the first two W layers and changes sign in the third and fourth W layers. Therefore, Hund's third rule is violated in the first and third W layers, but not in the second and fourth W layers. The trend in the spin and orbital moments over the 4d and 5d series for multilayers is quite similar to previous impurity calculations. These observations strongly suggest that these effects can be seen as a consequence of the hybridization between 5d (4d) and Fe which is mostly due to band filling, and to a lesser extent geometrical effects of either single impurity or interface.

cond-mat.mtrl-sci↗