arXiv subjects

Krisztián Palotás

Publications and source records attributed to Krisztián Palotás.

32 records · Page 2Linked to original sources

arXiv2017

Spin-polarized scanning tunneling microscopy characteristics of skyrmionic spin structures exhibiting various topologies

The correct identification of topological magnetic objects in experiments is an important issue. In the present work we report on the characterization of metastable skyrmionic spin structures with various topological charges ($Q=-3,-2,-1,0,+1,+2$) in the (Pt$_{1-x}$Ir$_{x}$)Fe/Pd(111) ultrathin magnetic film by performing spin-polarized scanning tunneling microscopy (SP-STM) calculations. We find that an out-of-plane magnetized tip already results in distinguished SP-STM contrasts for the different skyrmionic structures corresponding to their symmetries. Our work also establishes an understanding of the relationship between in-plane SP-STM contrasts and skyrmionic topologies through an investigation of the variation of the in-plane angle between the spins along the perimeter of the structures, which can be characterized by the local vorticity or linear density of the winding number. For spin structures exhibiting a uniform sign of the local vorticity throughout the whole skyrmionic area, we demonstrate that (i) $|Q|$ can be determined from a single SP-STM image taken by any in-plane magnetized tip, and (ii) an in-plane tip magnetization rotation provides the sign of $Q$ independently of the sign of the effective spin polarization in the tunnel junction. We also discuss cases where the local vorticity is changing sign. Finally, by increasing the Ir content of the PtIr overlayer, we find an appearing secondary outer ring in-plane SP-STM contrast that is indicative of attractive skyrmions or antiskyrmions.

cond-mat.mtrl-sci↗

arXiv2017

Formation and stability of metastable skyrmionic spin structures with various topologies in an ultrathin film

We observe metastable localized spin configurations with topological charges ranging from $Q=-3$ to $Q=2$ in a (Pt$_{0.95}$Ir$_{0.05}$)/Fe bilayer on Pd$(111)$ surface by performing spin dynamics simulations, using a classical Hamiltonian parametrized by ab initio calculations. We demonstrate that the frustration of the isotropic exchange interactions is responsible for the creation of these various types of skyrmionic structures. The Dzyaloshinsky--Moriya interaction present due to the breaking of inversion symmetry at the surface energetically favors skyrmions with $Q=-1$, distorts the shape of the other objects, and defines a preferred orientation for them with respect to the underlying lattice.

cond-mat.mtrl-sci↗

arXiv2016

Enhancement of the spin transfer torque efficiency in magnetic STM junctions

We introduce a method for a combined calculation of charge and vector spin transport of elastically tunneling electrons in magnetic scanning tunneling microscopy (STM). The method is based on the three-dimensional Wentzel-Kramers-Brillouin (3D-WKB) approach combined with electronic structure calculations using first principles density functional theory. As an application, we analyze the STM contrast inversion of the charge current above the Fe/W(110) surface depending on the bias voltage, tip-sample distance and relative magnetization orientation between the sample and an iron tip. For the spin transfer torque (STT) vector we find that its in-plane component is generally larger than the out-of-plane component, and we identify a longitudinal spin current component, which, however, does not contribute to the torque. Our results suggest that the torque-current relationship in magnetic STM junctions follows the power law rather than a linear function. Consequently, we show that the ratio between the STT and the spin-polarized charge current is not constant, and more importantly, it can be tuned by the bias voltage, tip-sample distance and magnetization rotation. We find that the STT efficiency can be enhanced by about a factor of seven by selecting a proper bias voltage. Thus, we demonstrate the possible enhancement of the STT efficiency in magnetic STM junctions, which can be exploited in technological applications. We discuss our results in view of the indirect measurement of the STT above the Fe/W(110) surface reported by Krause et al. in Phys. Rev. Lett. 107, 186601 (2011).

cond-mat.mtrl-sci↗

arXiv2016

Complex magnetic phase diagram and skyrmion lifetime in an ultrathin film from atomistic simulations

We determined the magnetic B-T phase diagram of PdFe bilayer on Ir(111) surface by performing Monte Carlo and spin dynamics simulations based on an effective classical spin model. The parameters of the spin model were determined by ab initio methods. At low temperatures we found three types of ordered phases, while at higher temperatures, below the completely disordered paramagnetic phase, a large region of the phase diagram is associated with a fluctuation-disordered phase. Within the applied model, this state is characterized by the presence of skyrmions with finite lifetime. According to the simulations, this lifetime follows the Arrhenius law as a function of temperature.

cond-mat.str-el↗

arXiv2015

What is the orientation of the tip in a scanning tunneling microscope?

We introduce a statistical correlation analysis method to obtain information on the local geometry and orientation of the tip used in scanning tunneling microscopy (STM) experiments based on large scale simulations. The key quantity is the relative brightness correlation of constant-current topographs between experimental and simulated data. This correlation can be analyzed statistically for a large number of modeled tip orientations and geometries. Assuming a stable tip during the STM scans and based on the correlation distribution, it is possible to determine the tip orientations that are most likely present in an STM experiment, and exclude other orientations. This is especially important for substrates such as highly oriented pyrolytic graphite (HOPG) since its STM contrast is strongly tip dependent, which makes interpretation and comparison of STM images very challenging. We illustrate the applicability of our method considering the HOPG surface in combination with tungsten tip models of two different apex geometries and 18144 different orientations. We calculate constant-current profiles along the $<1\bar{1}00>$ direction of the HOPG(0001) surface in the $|V|\le 1$ V bias voltage range, and compare them with experimental data. We find that a blunt tip model provides better correlation with the experiment for a wider range of tip orientations and bias voltages than a sharp tip model. Such a combination of experiments and large scale simulations opens up the way for obtaining more detailed information on the structure of the tip apex and more reliable interpretation of STM data in the view of local tip geometry effects.

cond-mat.mtrl-sci↗

arXiv2014

Contrast stability and "stripe" formation in Scanning Tunnelling Microscopy imaging of highly oriented pyrolytic graphite: The role of STM-tip orientations

Highly oriented pyrolytic graphite (HOPG) is an important substrate in many technological applications and is routinely used as a standard in Scanning Tunnelling Microscopy (STM) calibration, which makes the accurate interpretation of the HOPG STM contrast of great fundamental and applicative importance. We demonstrate by STM simulations based on electronic structure obtained from first principles that the relative local orientation of the STM-tip apex with respect to the HOPG substrate has a considerable effect on the HOPG STM contrast. Importantly for experimental STM analysis of HOPG, the simulations indicate that local tip-rotations maintaining a major contribution of the $d_{3z^2-r^2}$ tip-apex state to the STM current affect only the secondary features of the HOPG STM contrast resulting in "stripe" formation and leaving the primary contrast unaltered. Conversely, tip-rotations leading to enhanced contributions from $m\ne 0$ tip-apex electronic states can cause a triangular-hexagonal change in the primary contrast. We also report a comparison of two STM simulation models with experiments in terms of bias-voltage-dependent STM topography brightness correlations, and discuss our findings for the HOPG(0001) surface in combination with tungsten tip models of different sharpnesses and terminations.

cond-mat.mtrl-sci↗

arXiv2014

STM contrast inversion of the Fe(110) surface

We extend the orbital-dependent electron tunneling model implemented within the three-dimensional (3D) Wentzel-Kramers-Brillouin (WKB) atom-superposition approach to simulate spin-polarized scanning tunneling microscopy (SP-STM) above magnetic surfaces. The tunneling model is based on the electronic structure data of the magnetic tip and surface obtained from first principles. Applying our method, we analyze the orbital contributions to the tunneling current, and study the nature of atomic contrast reversals occurring on constant-current SP-STM images above the Fe(110) surface. We find an interplay of orbital-dependent tunneling and spin-polarization effects responsible for the contrast inversion, and we discuss its dependence on the bias voltage, on the tip-sample distance, and on the tip orbital composition.

cond-mat.mtrl-sci↗

arXiv2013

Arbitrary tip orientation in STM simulations: 3D WKB theory and application to W(110)

We extend the orbital-dependent electron tunneling model implemented within the three-dimensional (3D) Wentzel-Kramers-Brillouin (WKB) atom-superposition approach for simulating scanning tunneling microscopy (STM) by including arbitrary tip orientations. The orientation of the tip is characterized by a local coordinate system centered on the tip apex atom obtained by a rotation with respect to the sample coordinate system. The rotation is described by the Euler angles. Applying our method, we highlight the role of the real-space shape of the electron orbitals involved in the tunneling, and analyze the convergence and the orbital contributions of the tunneling current above the W(110) surface depending on the orientation of a model tungsten tip. We also simulate STM images at constant-current condition, and find that their quality depends very much on the tip orientation. Some orientations result in protrusions on the images that do not occur above W atoms. The presence of such apparent atom positions makes it difficult to identify the exact position of surface atoms. It is suggested that this tip orientation effect should be considered at the evaluation of experimental STM images on other surfaces as well. The presented computationally efficient tunneling model could prove to be useful for obtaining more information on the local tip geometry and orientation by comparing STM experiments to a large number of simulations with systematically varied tip orientations.

cond-mat.mtrl-sci↗

arXiv2013

Prediction of the bias voltage dependent magnetic contrast in spin-polarized scanning tunneling microscopy

This work is concerned with the theoretical description of the contrast, i.e., the apparent height difference between two lateral surface positions on constant current spin-polarized scanning tunneling microscopy (SP-STM) images. We propose a method to predict the bias voltage dependent magnetic contrast from single point tunneling current or differential conductance measurements, without the need of scanning large areas of the surface. Depending on the number of single point measurements, the bias positions of magnetic contrast reversals and of the maximally achievable magnetic contrast can be determined. We validate this proposal by simulating SP-STM images on a complex magnetic surface employing a recently developed approach based on atomic superposition. Furthermore, we show evidence that the tip electronic structure and magnetic orientation have a major effect on the magnetic contrast. Our theoretical prediction is expected to inspire experimentalists to considerably reduce measurement efforts for determining the bias dependent magnetic contrast on magnetic surfaces.

cond-mat.mtrl-sci↗

arXiv2012

Orbital dependent electron tunneling within the atom superposition approach: Theory and application to W(110)

We introduce an orbital dependent electron tunneling model and implement it within the atom superposition approach for simulating scanning tunneling microscopy (STM) and spectroscopy (STS). Applying our method, we analyze the convergence and the orbital contributions to the tunneling current and the corrugation of constant current STM images above the W(110) surface. In accordance with a previous study [Heinze et al., Phys. Rev. B 58, 16432 (1998)], we find atomic contrast reversal depending on the bias voltage. Additionally, we analyze this effect depending on the tip-sample distance using different tip models, and find two qualitatively different behaviors based on the tip orbital composition. As an explanation, we highlight the role of the real space shape of the orbitals involved in the tunneling. STM images calculated by our model agree well with Tersoff-Hamann and Bardeen results. The computational efficiency of our model is remarkable as the k-point samplings of the surface and tip Brillouin zones do not affect the computation time, in contrast to the Bardeen method.

cond-mat.mtrl-sci↗

arXiv2012

Theoretical study of magnetic domain walls through a cobalt nanocontact

To calculate the magnetic ground state of nanoparticles we present a self-consistent first principles method in terms of a fully relativistic embedded cluster multiple scattering Green's function technique. Based on the derivatives of the band energy, a Newton-Raphson algorithm is used to find the ground state configuration. The method is applied to a cobalt nanocontact that turned out to show a cycloidal domain wall configuration between oppositely magnetized leads. We found that a wall of cycloidal spin-structure is about 30 meV lower in energy than the one of helical spin-structure. A detailed analysis revealed that the uniaxial on-site anisotropy of the central atom is mainly responsible to this energy difference. This high uniaxial anisotropy energy is accompanied by a huge enhancement and anisotropy of the orbital magnetic moment of the central atom. By varying the magnetic orientation at the central atom, we identified the term related to exchange couplings (Weiss-field term), various on-site anisotropy terms, and also those due to higher order spin-interactions.

cond-mat.mes-hall↗

arXiv2012

Simulation of spin-polarized scanning tunneling spectroscopy on complex magnetic surfaces: Case of a Cr monolayer on Ag(111)

We propose a computationally efficient atom-superposition-based method for simulating spin-polarized scanning tunneling spectroscopy (SP-STS) on complex magnetic surfaces based on the sample and tip electronic structures obtained from first principles. We go beyond the commonly used local density of states (LDOS) approximation for the differential conductance, dI/dV. The capabilities of our approach are illustrated for a Cr monolayer on a Ag(111) surface in a noncollinear magnetic state. We find evidence that the simulated tunneling spectra and magnetic asymmetries are sensitive to the tip electronic structure, and we analyze the contributing terms. Related to SP-STS experiments, we show a way to simulate two-dimensional differential conductance maps and qualitatively correct effective spin polarization maps on a constant current contour above a magnetic surface.

cond-mat.mtrl-sci↗

arXiv2011

Simulation of spin-polarized scanning tunneling microscopy on complex magnetic surfaces: Case of a Cr monolayer on Ag(111)

We propose an atom-superposition-based method for simulating spin-polarized scanning tunneling microscopy (SP-STM) from first principles. Our approach provides bias dependent STM images in high spatial resolution, with the capability of using either constant current or constant height modes of STM. In addition, topographic and magnetic contributions can clearly be distinguished, which are directly comparable to results of SP-STM experiments in the differential magnetic mode. Advantages of the proposed method are that it is computationally cheap, it is easy to parallelize, and it can employ the results of any ab initio electronic structure code. Its capabilities are illustrated for the prototype frustrated hexagonal antiferromagnetic system, Cr monolayer on Ag(111) in a noncollinear magnetic $120^{\circ}$ Néel state. We show evidence that the magnetic contrast is sensitive to the tip electronic structure, and this contrast can be reversed depending on the bias voltage.

cond-mat.mtrl-sci↗

arXiv2011

Theoretical study of the role of the tip in enhancing the sensitivity of differential conductance tunneling spectroscopy on magnetic surfaces

Based on a simple model for spin-polarized scanning tunneling spectroscopy (SP-STS) we study how tip magnetization and electronic structure affects the differential conductance (dI/dV) tunneling spectrum of an Fe(001) surface. We take into account energy dependence of the vacuum decay of electron states, and tip electronic structure either using an ideal model or based on ab initio electronic structure calculation. In the STS approach, topographic and magnetic contributions to dI/dV can clearly be distinguished and analyzed separately. Our results suggest that the sensitivity of STS on a magnetic sample can be tuned and even enhanced by choosing the appropriate magnetic tip and bias setpoint, and the effect is governed by the effective spin-polarization.

cond-mat.mes-hall↗