81 citations · 595 across the 22 of their papers we have counts for
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First principles studies of the electronic and structural properties of the rutile VO(110) surface and its oxygen-rich terminations
Jakub Planer, Florian Mittendorfer, Josef Redinger
We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO(110) surfaces and its oxygen-rich terminations. We discuss th…
An oxygen-rich, tetrahedral surface phase on high-temperature rutile VO(110) single crystals
Margareta Wagner, Jakub Planer, Bettina S. J. Heller +9
Vanadium dioxide undergoes a metal-insulator transition (MIT) from an insulating (monoclinic) to a metallic (tetragonal) phase close to room temperature, which makes it a promising…
Monatomic Co, CoO, and CoO Nanowires on Ir(100) and Pt(100) surfaces: Formation, Structure, and Energetics
P. Ferstl, F. Mittendorfer, J. Redinger +2
In this study we investigate the structural and chemical changes of monatomic CoO chains grown self-organized on the Ir(100) surface [P. Ferstl et al., PRL 117, 2016, 046101] a…
Adsorption of CO on the Ca3Ru2O7(001) surface
Wernfried Mayr-Schmölzer, Daniel Halwidl, Florian Mittendorfer +3
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can…
Adsorption of a superoxo O2- species on the pure an Ca doped Sr3Ru2O7(001) surface
Wernfried Mayr-Schmölzer, Florian Mittendorfer, Josef Redinger
Only recently, the activation of oxygen molecules on clean defect-free transition metal oxide surfaces has been reported, for example on the CaO-terminated surface of the Ruddelsde…
Adsorption of water at the SrO surface of ruthenates
Daniel Halwidl, Bernhard Stöger, Wernfried Mayr-Schmölzer +9
Although perovskite oxides hold promise in applications ranging from solid oxide fuel cells to catalysts, their surface chemistry is poorly understood at the molecular level. Here…
High chemical activity of a perovskite surface: reaction of CO with SrRuO
Bernhard Stöger, Marcel Hieckel, Florian Mittendorfer +7
Adsorption of CO at the SrRuO(001) surface was studied with low-temperature scanning tunneling microscopy (STM) and density functional theory. In situ cleaved single cr…
Point defects at cleaved SrRuO(001) surfaces
Bernhard Stöger, Marcel Hieckel, Florian Mittendorfer +10
The (001) surfaces of cleaved SrRuO and SrRuO samples were investigated using low-temperature scanning tunneling microscopy and density functional theory calcul…
PtZr(0001): A substrate for growing well-ordered ultrathin zirconia films by oxidation
Moritz Antlanger, Wernfried Mayr-Schmölzer, Jiří Pavelec +5
We have studied the surface of pure and oxidized PtZr(0001) by scanning tunneling microscopy (STM), Auger electron microscopy, and density functional theory (DFT). The well-ann…
Impact of lattice dynamics on the phase stability of metamagnetic FeRh: Bulk and thin films
Michael Wolloch, Markus E. Gruner, Werner Keune +20
We present phonon dispersions, element-resolved vibrational density of states (VDOS) and corresponding thermodynamic properties obtained by a combination of density functional theo…
Ab-initio calculation of the real contact area on the atomic scale
Michael Wolloch, Gregor Feldbauer, Peter Mohn +2
We present a novel approach to determine the onset of contact between a tip and a surface. The real contact area depending on the distance is calculated using Bader's quantum theor…
Adhesion and material transfer between contacting Al and TiN surfaces from first principles
Gregor Feldbauer, Michael Wolloch, Pedro O. Bedolla +3
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of…
Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces
Pedro O. Bedolla, Gregor Feldbauer, Michael Wolloch +5
Van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Thanks to development of functionals that include non-local correlation, it is…
Hybridization of Graphene and a Ag Monolayer Supported on Re(0001)
M. Papagno, P. Moras, P. M. Sheverdyaeva +5
We have investigated the electronic structure of graphene supported on Re(0001) before and after the intercalation of one monolayer of Ag by means of angle-resolved photoemission s…
One-dimensional magnetism in one-dimensional metallic chains in bulk MnB4
S. Khmelevskyi, J. Redinger, A. B. Shick +1
We have investigated from first-principles an electronic structure and magnetism in MnB4 compound with experimentally observed orthorhombic C12/m1 structure. It is found that Mn te…
The influence of oxygen and hydrogen adsorption on the magnetic structure of the ultrathin iron film on the Ir(001) surface
Frantisek Maca, Josef Kudrnovsky, Vaclav Drchal +1
We present a detailed ab initio study of the electronic structure and magnetic order of an Fe monolayer on the Ir(001) surface covered by adsorbed oxygen and hydrogen. The results…
An Artificially Lattice Mismatched Graphene/Metal Interface: Graphene/Ni/Ir(111)
D. Pacilé, P. Leicht, M. Papagno +11
We report the structural and electronic properties of an artificial graphene/Ni(111) system obtained by the intercalation of a monoatomic layer of Ni in graphene/Ir(111). Upon inte…
Strain and structure driven complex magnetic ordering of a CoO overlayer on Ir(100)
F. Mittendorfer, M. Weinert, R. Podloucky +1
We have investigated the magnetic ordering in the ultrathin c(102) CoO(111) film supported on Ir(100) on the basis of ab-initio calculations. We find a close relationship b…
Substrate-induced antiferromagnetism of an Fe monolayer on the Ir(001) surface
Josef Kudrnovsky, Frantisek Maca, Ilja Turek +1
We present detailed ab initio study of structural and magnetic stability of a Fe-monolayer on the fcc(001) surface of iridium. The Fe-monolayer has a strong tendency to order antif…
Chemical ordering and composition fluctuations at the (001) surface of the Fe-Ni Invar alloy
M. Ondracek, F. Maca, J. Kudrnovsky +5
We report on a study of (001) oriented fcc Fe-Ni alloy surfaces which combines first-principles calculations and low-temperature STM experiments. Density functional theory calculat…
The influence of hydrogen adsorption on magnetic properties of Ni/Cu(001) surface
František Máca, Alexander B. Shick, Josef Redinger +2
Ni/Cu(001) is known as a unique system showing the spin-reorientation transition from an in-plane to out-of-plane magnetization direction when the Ni-overlayer thickness is increas…