Publications (70)
Complex magnetic behavior and high spin polarization in Fe(3-x)Mn(x)Si alloys
Marjana LežaiÄ, Phivos Mavropoulos, Stefan Blügel +1
Fe3Si is a ferromagnetic material with possible applications in magnetic tunnel junctions. When doped with Mn, the material shows a complex magnetic behavior, as suggested by older…
Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys
Naohiro Ito, Takuya Nomoto, Koji Kobayashi +5
We develop a formulation of the coherent potential approximation (CPA) on the basis of the Wannier representation to develop a computationally efficient method for the treatment of…
Magnetic Bloch-point hopping in multilayer skyrmions and associated emergent electromagnetic signatures
Yu Li, Sergiy Mankovsky, Svitlana Polesya +2
Magnetic multilayers are promising tuneable systems for hosting magnetic skyrmions at/above room temperature. Revealing their intriguing switching mechanisms and associated inheren…
Cation disorder in stoichiometric MgSnN2 and ambipolar self-doping behavior in off-stoichiometric MgSnN2
Dan Han, Stefan S. Rudel, Wolfgang Schnick +1
Investigations on II-Sn-N2 (II = Mg, Ca) have been started very recently compared to the intense research of the Zn-IV-N2 (IV = Si, Ge, Sn). In this work, we perform a comprehensiv…
Chirality-induced linear response properties in non-coplanar MnGe
Sebastian Wimmer, Sergiy Mankovsky, Hubert Ebert
Taking the non-collinear antiferromagnetic hexagonal Heusler compound MnGe as a reference system, the contributions to linear response phenomena arising solely from the chiral…
On the origin of the giant SHE in Cu(Bi) alloys
Dmitry V. Fedorov, Christian Herschbach, Sergey Ostanin +5
Two years after the prediction of a giant spin Hall effect for the dilute Cu(Bi) alloy [Gradhand et al., Phys. Rev. B 81, 245109 (2010)], a comparably strong effect was measured in…
Chirality-inverted Dzyaloshinskii-Moriya interaction
Khalil Zakeri, Alberto Marmodoro, Albrecht von Faber +2
The Dzyaloshinskii-Moriya interaction (DMI) is an antisymmetric exchange interaction, which is responsible for the formation of topologically protected spin textures in chiral magn…
Surface resonance of the Heusler half metal Co2MnSi probed by SX-ARPES
Christian Lidig, Jan Minár, Jürgen Braun +6
Heusler compounds are promising materials for spintronics with adjustable electronic properties including 100% spin polarization at the Fermi energy. We investigate the electronic…
Observation of the spin Nernst effect
Sibylle Meyer, Yan-Ting Chen, Sebastian Wimmer +8
The observation of the spin Hall effect triggered intense research on pure spin current transport. With the spin Hall effect, the spin Seebeck effect, and the spin Peltier effect a…
Vectorial spin-polarization detection in multichannel spin-resolved photoemission spectroscopy using an Ir(001) imaging spin filter
Erik D. Schaefer, Stephan Borek, Jürgen Braun +5
We report on spin- and angular resolved photoemission spectroscopy using a high-resolution imaging spin filter based on a large Ir(001) crystal enhancing the effective figure of me…
Theoretical investigation of the electronic and magnetic properties of the orthorhombic phase of Ba(FeCo)As
Gerald Derondeau, Svitlana Polesya, Sergiy Mankovsky +2
We present a comprehensive study on the low-temperature orthorhombic phase of Ba(FeCo)As based on the Korringa-Kohn-Rostoker-Green function approach. Using this…
Ultrafast spin dynamics: role of laser-induced modification of exchange parameters
Sergiy Mankovsky, Svitlana Polesya, Hubert Ebert
Induced by an ultra-short laser pulse, the electronic structure of a material undergoes strong modifications leading to a fast demagnetization in magnetic materials. Induced spin-f…
Skew scattering in dilute ferromagnetic alloys
Bernd Zimmermann, Kristina Chadova, Diemo Ködderitzsch +8
The challenging problem of skew scattering for Hall effects in dilute ferromagnetic alloys, with intertwined effects of spin-orbit coupling, magnetism and impurity scattering, is s…
Assessing different approaches to ab initio calculations of spin wave stiffness
Ondrej Sipr, Sergey Mankovsky, Hubert Ebert
Ab initio calculations of the spin wave stiffness constant for elemental Fe and Ni performed by different groups in the past have led to values with a considerable spread of 50…
Temperature-dependent charge transport in the compensated ferrimagnet MnVFeAl from first principles
Rolf Stinshoff, Sebastian Wimmer, Hubert Ebert +3
We present an ab-initio study of the temperature-dependent longitudinal and anomalous Hall resistivities in the compensated collinear ferrimagnet MnVFeAl. Its trans…
First principles calculations of steady-state voltage-controlled magnetism: application to x-ray absorption spectroscopy experiment
Alberto Marmodoro, Sebastian Wimmer, Ondrej Sipr +2
Recent x-ray absorption experiments have demonstrated the possibility to accurately monitor the magnetism of metallic hetero-structures controlled via a time-independent perturbati…
A fully relativistic description of spin-orbit torques by means of linear response theory
Sebastian Wimmer, Kristina Chadova, Marten Seemann +2
Symmetry and magnitude of spin-orbit torques (SOT), i.e., current-induced torques on the magnetization of systems lacking inversion symmetry, are investigated in a fully relativist…
Symmetry-imposed shape of linear response tensors
Marten Seemann, Diemo Ködderitzsch, Sebastian Wimmer +1
A scheme suggested in the literature to determine the symmetry-imposed shape of linear response tensors is revised and extended to allow for the treatment of more complex situation…
Unraveling the Complexity of the Dzyaloshinskii-Moriya Interaction in Layered Magnets: The Full Magnitude and Chirality Control
Khalil Zakeri, Albrecht von Faber, Sergiy Mankovsky +1
Chirality is an inherent characteristics of some objects in nature. In magnetism chiral magnetic textures can be formed in systems with broken inversion symmetry and due to an anti…
Transport properties of doped permalloy via ab-initio calculations: effect of the host disorder
Ondrej Sipr, Sebastian Wimmer, Sergey Mankovsky +1
Transport properties of permalloy doped with V, Co, Pt, and Au are explored via ab-initio calculations. The Kubo-Bastin formula is evaluated within the fully relativistic Korringa-…
Spin-lattice interaction parameters from first principles: theory and implementation
Sergiy Mankovsky, Hannah Lange, Svitlana Polesya +1
A scheme is presented to calculate on a first-principles level the spin-lattice coupling (SLC) parameters needed to perform combined molecular-spin dynamics (MSD) simulations. By t…
Electron-electron interaction strength in ferromagnetic nickel determined by spin-polarized positron annihilation
Hubert Ceeh, Josef-Andreas Weber, Peter Böni +7
The two-photon momentum distribution of annihilating electron-positron pairs in ferromagnetic nickel (Ni) was determined by measuring the spin-polarized two-dimensional angular cor…
Topological phase transition induced by random substitution
Stanislav Chadov, Janos Kiss, Claudia Felser +4
The transition from topologically nontrivial to a trivial state is studied by first-principles calculations on bulk zinc-blende type (HgZn)(TeS) disordered…
Magneto-optic and transverse transport properties of non-collinear antiferromagnets
Sebastian Wimmer, Sergiy Mankovsky, Ján Minár +2
Previous studies on the anomalous Hall effect in coplanar non-collinear antiferromagnets are revisited and extended to magneto-optic properties, namely magneto-optic Kerr effect (M…
Study of the hyperfine fields in the BaFeAs family and its relation to the magnetic moment
Gerald Derondeau, Ján Minár, Hubert Ebert
The hyperfine field and the magnetic properties of the BaFeAs family are studied using the fully relativistic Dirac formalism for different types of substitut…
First-principles calculation of the parameters used by atomistic magnetic simulations
Sergiy Mankovsky, Hubert Ebert
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature a…
Theoretical study on the electric field effect on magnetism of Pd/Co/Pt thin films
Eszter Simon, Alberto Marmodoro, Sergiy Mankovsky +1
Based on first principles calculations we investigate the electronic and magnetic properties of Pt layers in Pd/Co/Pt thin film structures exposed to an external electric fi…
Fermi surface and effective masses in photoemission response of the (BaK)FeAs superconductor
Gerald Derondeau, Federico Bisti, Masaki Kobayashi +9
The angle-resolved photoemission spectra of the superconductor (BaK)FeAs have been investigated both experimentally and theoretically. Our results explain the p…
Spin Hall effect of alloys: Extrinsic and intrinsic contribution
Stephan Lowitzer, Martin Gradhand, Diemo Ködderitzsch +3
A fully relativistic description of the spin-orbit induced spin Hall effect is presented that is based on Kubo's linear response formalism. Using an appropriate operator for the sp…
Unveiling the physics of the spin-orbit coupling at the surface of a model topological insulator: from theory to experiments
Denny Puntel, Simone Peli, Wibke Bronsch +4
Spin-orbit interaction affects the band structure of topological insulators beyond the opening of an inverted gap in the bulk bands, and the understanding of its effects on the sur…
Angular momentum transfer via relativistic spin-lattice coupling from first principles
Sergiy Mankovsky, Svitlana Polesya, Hannah Lange +3
The transfer and control of angular momentum is a key aspect for spintronic applications. Only recently, it was shown that it is possible to transfer angular momentum from the spin…
Low Temperature Suppression of the Spin Nernst Angle in Pt
Tobias Wimmer, Janine Gückelhorn, Sebastian Wimmer +7
We demonstrate the low temperature suppression of the platinum (Pt) spin Nernst angle in bilayers consisting of the antiferromagnetic insulator hematite (-FeO) and Pt u…
Illustrative view on the magnetocrystalline anisotropy of adatoms and monolayers
Ondrej Sipr, Sergey Mankovsky, Svitlana Polesya +3
Even though it has been known for decades that the magnetocrystalline anisotropy is linked to the spin-orbit coupling (SOC), the mechanism how it arises for specific systems is sti…
Signature of a highly spin polarized resonance state at Co2MnSi(001)/Ag(001) interfaces
Christian Lidig, Jan Minár, Jürgen Braun +5
We investigated interfaces of halfmetallic Co2MnSi(100) Heusler thin films with Ag(100), Cr(100), Cu and Al layers relevant for spin valves by high energy x-ray photoemission spect…
High-throughput techniques for measuring the spin Hall effect
Markus Meinert, Björn Gliniors, Oliver Gueckstock +6
The spin Hall effect in heavy-metal thin films is routinely employed to convert charge currents into transverse spin currents and can be used to exert torque on adjacent ferromagne…
Magnetocrystalline anisotropy energy for adatoms and monolayers on non-magnetic substrates: where does it comes from?
Ondrej Sipr, Sven Bornemann, Hubert Ebert +1
The substrate contribution to the magnetic anisotropy energy (MAE) of supported nanostructures can be quantified by a site-selective manipulation of the spin-orbit coupling (SOC) a…
Impact of correlations and finite temperatures on the anomalous Hall conductivity of 3d-transition-metals
Diemo Ködderitzsch, Kristina Chadova, Ján Minár +1
Employing the linear response Kubo formalism as implemented in a fully relativistic multiple-scattering Korringa-Kohn-Rostoker Green function method a systematic first-principles s…
Spin polarization and attosecond time delay in photoemission from spin degenerate states of solids
Mauro Fanciulli, Henrieta Volfová, Stefan Muff +5
After photon absorption, electrons from a dispersive band of a solid require a finite time in the photoemission process before being photoemitted as free particles, in line with re…
Electric field control of magnons in magnetic thin films: ab initio predictions for 2D metallic heterostructures
Alberto Marmodoro, Sergiy Mankovsky, Hubert Ebert +2
We explore possibilities for control of magnons in two-dimensional heterostructures by an external electric field acting across a dielectric barrier. By performing ab-initio calcul…
Insight into the skew-scattering mechanism of the spin Hall effect: potential scattering versus spin-orbit scattering
Christian Herschbach, Dmitry V. Fedorov, Ingrid Mertig +4
We present a detailed analysis of the skew-scattering contribution to the spin Hall conductivity using an extended version of the resonant scattering model of Fert and Levy [Phys.…
Spectroscopic evidence for a new type of surface resonance at noble metal surfaces
Tobias Eul, Jürgen Braun, Benjamin Stadtmüller +2
We investigate the surface- and bulk-like properties of the pristine (110)-surface of silver using threshold photoemission by excitation with light of 5.9 eV. Using a momentum micr…
Temperature-induced changes in the magnetism of Laves phase rare-earth--iron intermetallics by ab~initio calculations
Ondrej Sipr, Sergey Mankovsky, Jiri Vackar +2
Laves RFe2 compounds, where R is a rare earth, exhibit technologically relevant properties associated with the interplay between their lattice geometry and magnetism. We apply ab~i…
Theoretical study on the anisotropic electronic structure of antiferromagnetic BaFeAs and Co-doped Ba(FeCo)As seen by angle-resolved photoemission
Gerald Derondeau, Jürgen Braun, Hubert Ebert +1
By means of one-step model calculations the strong in-plane anisotropy seen in angle-resolved photoemission of the well-known iron pnictide prototype compounds BaFeAs and B…
Surface band characters of Weyl semimetal candidate material MoTe revealed by one-step ARPES theory
Ryota Ono, Alberto Marmodoro, Jakub Schusser +7
The layered 2D-material MoTe in the T crystal phase is a semimetal which has theoretically been predicted to possess topologically non-trivial bands corresponding to Weyl f…
One step model of photo-emission at finite temperatures: spin fluctuations of Fe(001)
Jan Minar, Sergey Mankovsky, Jurgen Braun +1
Various technical developments extended the potential of angle-resolved photoemission (ARPES) tremendously during the last twenty years. In particular improved momentum, energy and…
Trends in magnetism of free Rh clusters via relativistic ab-initio calculations
Ondrej Sipr, Hubert Ebert, Jan Minar
A fully relativistic ab-initio study on free Rh clusters of 13-135 atoms is performed to identify general trends concerning their magnetism and to check whether concepts which prov…
Topologically-driven three-spin chiral exchange interactions treated from first principles
Sergiy Mankovsky, Svitlana Polesya, Hubert Ebert
The mechanism behind the three-spin chiral interaction (TCI) included in the extended Heisenberg Hamiltonian and represented by an expression worked out recently (Phys.\ Rev.\ B, {…
A topological material in the III-V family: heteroepitaxial InBi on InAs
Laurent Nicolaï, Ján Minár, Maria Christine Richter +15
InBi(001) is formed epitaxially on InAs(111)-A by depositing Bi on to an In-rich surface. Angle-resolved photoemission measurements reveal topological electronic surface states, cl…
Impact of finite temperatures on the transport properties of Gd from first principles
Kristina Chadova, Sergiy Mankovsky, Jan Minár +1
Finite temperature effects have a pronounced impact on the transport properties of solids. In magnetic systems, besides the scattering of conduction electrons by impurities and pho…
Magnetocrystalline anisotropy of FePt: a detailed view
Saleem Ayaz Khan, Peter Blaha, Hubert Ebert +2
To get a reliable ab-initio value for the magneto-crystalline anisotropy (MCA) energy of FePt, we employ the full-potential linearized augmented plane wave (FLAPW) method and the f…
ASE2SPRKKR: a unified Python framework integrating the Spin-Polarized Relativistic Korringa-Kohn-Rostoker method into the Atomic Simulation Environment
Ridha Eddhib, Matyáš Novák, Hubert Ebert +2
The Spin-Polarized Relativistic Korringa-Kohn-Rostoker (SPR-KKR) is an all-electron ab-initio multiple-scattering code that provides unique capabilities for treating chemical disor…
Local environment effects in the magnetic properties and electronic structure of disordered FePt
Saleem Ayaz Khan, Jan Minár, Hubert Ebert +2
Local aspects of magnetism of disordered FePt are investigated by ab initio fully relativistic full potential calculations, employing the supercell approach and the coherent potent…
Co monolayers and adatoms on Pd(100), Pd(111) and Pd(110): Anisotropy of magnetic properties
Ondrej Sipr, Sven Bornemann, Hubert Ebert +3
We investigate to what extent the magnetic properties of deposited nanostructures can be influenced by selecting as a support different surfaces of the same substrate material. Ful…
Strong Momentum-Dependent Electron-Magnon Renormalization of a Surface Resonance on Iron
Beatrice Andres, Martin Weinelt, Hubert Ebert +3
The coupling of fermionic quasiparticles to magnons is essential for a wide range of processes, from ultrafast magnetization dynamics in ferromagnets to Cooper pairing in supercond…
Revealing Hidden Orbital Pseudospin Texture with Time-Reversal Dichroism in Photoelectron Angular Distributions
Samuel Beaulieu, Jakub Schusser, Shuo Dong +12
We performed angle-resolved photoemission spectroscopy (ARPES) of bulk 2H-WSe for different crystal orientations linked to each other by time-reversal symmetry. We introduce a…
Rotationally invariant formulation of spin-lattice coupling in multi-scale modeling
Markus WeiÃenhofer, Hannah Lange, Akashdeep Kamra +4
In the spirit of multi-scale modeling, we develop a theoretical framework for spin-lattice coupling that connects, on the one hand, to ab initio calculations of spin-lattice coupli…
Influence of spin-orbit coupling on the magnetic dipole term
Ondrej Sipr, Jan Minar, Hubert Ebert
The influence of the spin-orbit coupling (SOC) on the magnetic dipole term is studied across a range of systems in order to check whether the term can be eliminated f…
Transition from Optically Excited to Intrinsic Spin Polarization in WSe
Sebastian Hedwig, Gregor Zinke, Jürgen Braun +6
Layered 2D van der Waals materials, such as transition metal dichalcogenides, are promising for nanoscale spintronic and optoelectronic applications. Harnessing their full potentia…
Multiferroic heterostructures for spin filter application - an ab initio study
Stephan Borek, Jürgen Braun, Hubert Ebert +1
Novel imaging spin-filter techniques, which are based on low energy electron diffraction, are currently of high scientific interest. To improve the spin-detection efficiency a vari…
Element- and momentum-resolved electronic structure of the dilute magnetic semiconductor manganese doped gallium arsenide
SlavomÃr Nemšák, Mathias Gehlmann, Cheng-Tai Kuo +10
The dilute magnetic semiconductors have promise in spin-based electronics applications due to their potential for ferromagnetic order at room temperature, and various unique switch…
Native defects in the CoTi ( Si, Ge, Sn) full Heusler alloys: formation and influence on the thermoelectric properties
Voicu Popescu, Peter Kratzer, Sebastian Wimmer +1
We have performed first-principles investigations on the native defects in the full Heusler alloys CoTi ( one of the group IV elements Si, Ge, Sn), determining their form…
Calculating spin-lattice interactions in ferro- and antiferromagnets: the role of symmetry, dimension and frustration
Hannah Lange, Sergiy Mankovsky, Svitlana Polesya +3
Recently, the interplay between spin and lattice degrees of freedom has gained a lot of attention due to its importance for various fundamental phenomena as well as for spintronic…
Inverted spin polarization of Heusler alloys for new spintronic devices
Andy Thomas, Dirk Meyners, Daniel Ebke +6
A new magnetic logic overcomes the major limitations of field programmable gate arrays while having a 50% smaller unit cell than conventional designs utilizing magnetic tunnel junc…
Spin and orbital Hall effect in non-magnetic transition metals: extrinsic vs intrinsic contributions
Sergiy Mankovsky, Hubert Ebert
Kubo's linear response formalism has been used to calculate the orbital Hall conductivity (OHC) for non-magnetic undoped and doped transition metal systems, focusing on the impact…
Chiral magnons in altermagnetic RuO2
Libor Å mejkal, Alberto Marmodoro, Kyo-Hoon Ahn +8
Magnons in ferromagnets have one chirality, and typically are in the GHz range and have a quadratic dispersion near the zero wavevector. In contrast, magnons in antiferromagnets ar…
Spin wave stiffness and exchange stiffness of doped permalloy via ab-initio calculation
Ondrej Sipr, Sergey Mankovsky, Hubert Ebert
The way doping affects the spin wave stiffness and the exchange stiffness of permalloy (Py) is investigated via ab-initio calculations, using the Korringa-Kohn-Rostoker (KKR) Green…
Large Spin Hall Effect in an Amorphous Binary Alloy
Markus Meinert, Katharina Fritz, Sebastian Wimmer +1
We investigate the spin Hall effect of W-Hf thin films, which exhibit a phase transition from a segregated phase mixture to an amorphous alloy below 70% W. The spin Hall angle was…
In-plane anisotropic magnetoresistance in antiferromagnetic Ba(FeCo)As, (BaK)FeAs and Ba(FeRu)As
Gerald Derondeau, Ján Minár, Sebastian Wimmer +1
Using the Kubo-Greenwood formalism the resistivity anisotropy for electron doped Ba(FeCo)As, hole doped (BaK)FeAs and isovalently doped Ba(F…
Electric polarization driven by non-collinear spin alignment investigated by first principles calculations
Sergiy Mankovsky, Svitlana Polesya, Jan Minar +1
We present an approach for first principles investigations on the spin driven electric polarization in type II multiferroics. We propose a parametrization of the polarization with…
Surface spin polarization of the non-stoichiometric Heusler compound Co2Mn(alpha)Si
Jan-Peter Wüstenberg, Mirko Cinchetti, Martin Aeschlimann +6
Using a combined approach of spin-resolved photoemission spectroscopy, band structure and photoemission calculations we investigate the influence of bulk defects and surface states…