Publications

Busayaporn, W., Torrelles, X., Wander, A., Tomic, S., Ernst, A., Montanari, B., Harrison, N. M., Bikondoa, O., Joumard, I., Zegenhagen, J., Cabailh, G., Thornton, G., Lindsay, R.

Geometric structure of TiO₂(110)(1x1): Confirming experimental conclusions

Physical Review B 81, (15),pp 153404/1-4 (2010)

TH-2010-05

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Chiang, C.-T., Winkelmann, A., Yu, P., Kirschner, J., Henk, J.

Spin-orbit coupling in unoccupied quantum well states: Experiment and theory for Co/Cu(001)

Physical Review B 81, (11),pp 115130/1-9 (2010)

TH-2010-07

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Eich, F. G., Kurth, S., Proetto, C. R., Sharma, S., Gross, E. K. U.

Non-collinear spin-spiral phase for the uniform electron gas within reduced-density-matrix-functional theory

Physical Review B 81, (2),pp 024430/1-9 (2010)

TH-2010-24

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Fechner, M., Maznichenko, I. V., Ostanin, S. A., Ernst, A., Henk, J., Mertig, I.

Ab initio study of magnetoelectricity in composite multiferroics

Physica Status Solidi B 247, (7),pp 1600-1607 (2010)

TH-2010-09

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Fechner, M., Ostanin, S. A., Mertig, I.

Magnetoelectric coupling at biferroic interface studied from first principles

Journal of Physics: Conference Series 200, (7),pp 072027/1-4 (2010)

TH-2010-57

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Gerhard, L., Yamada, T. K., Balashov, T., Takacs, A. F., Wesselink, R. J. H., Däne, M., Fechner, M., Ostanin, S. A., Ernst, A., Mertig, I., Wulfhekel, W.

Magnetoelectric coupling at metal surfaces

Nature Nanotechnology 5, (11),pp 792-797 (2010)

TH-2010-50

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Hashemi, H., Fischer, G., Hergert, W., Stepanyuk, V. S.

Magnetic properties of 3d transition metal wires on vicinal Cu(111) surface at finite temperature

Journal of Applied Physics 107, (9),pp 09E311/1-3 (2010)

TH-2010-12

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Hashemi, H., Hergert, W., Stepanyuk, V. S.

Magnetic states of M-Fe wires (M=Sc-Ni) on vicinal Cu(111) from first principles

Physical Review B 81, (10),pp 1004418/1-6 (2010)

TH-2010-16

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Hashemi, H., Hergert, W., Stepanyuk, V. S.

Magnetic properties of 3d transition metal chains on vicinal Cu(111) surface

Journal of Magnetism and Magnetic Materials 322, (9-12),pp 1296-1299 (2010)

TH-2010-11

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Heinrich, B. W., Iacovita, C., Rastei, M. V., Limot, L., Ignatiev, P. A., Stepanyuk, V. S., Bucher, J. P.

A spin-selective approach for surface states at Co nanoislands

European Physical Journal B 75, (1),pp 49-56 (2010)

TH-2010-15

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Hinsche, N. F., Fechner, M., Bose, P., Ostanin, S. A., Henk, J., Mertig, I., Zahn, P.

Strong influence of complex band structure on tunneling electroresistance: A combined model and ab initio study

Physical Review B 82, (21),pp 214110/1-9 (2010)

TH-2010-53

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Hortamani, M., Sandratskii, L. M., Mertig, I.

Does a Heisenberg Hamiltonian describe magnetic interaction in a MnSi film properly?

Journal of Magnetism and Magnetic Materials 322, (9-12),pp 1082-1084 (2010)

TH-2010-45

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Ignatiev, P. A., Negulyaev, N. N., Bazhanov, D. I., Stepanyuk, V. S.

Doping of cobalt oxide with transition metal impurities: Ab initio study

Physical Review B 81, (23),pp 235123/1-8 (2010)

TH-2010-13

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Ignatiev, P. A., Negulyaev, N. N., Niebergall, L., Hashemi, H., Hergert, W., Stepanyuk, V. S.

Electronic structure and magnetism of monatomic one-dimensional metal nanostructures on metal surfaces

Physica Status Solidi B 247, (10),pp 2537-2549 (2010)

TH-2010-46

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Jacob, D., Haule, K., Kotliar, G.

Dynamical mean-field theory for molecular electronics: Electronic structure and transport properties

Physical Review B 82, (19),pp 195115/1-10 (2010)

TH-2010-51

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Jacob, D., Kotliar, G.

Orbital selective and tunable Kondo effect of magnetic adatoms on graphene: Correlated electronic structure calculations

Physical Review B 82, (8),pp 085423/1-11 (2010)

TH-2010-23

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Kurth, S., Stefanucci, G., Khosravi, E., Verdozzi, C., Gross, E. K. U.

Dynamical Coulomb blockade and the derivative discontinuity of time-dependent density functional theory

Physical Review Letters 104, (23),pp 236801/1-4 (2010)

TH-2010-30

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Lathiotakis, N. N., Sharma, S., Helbig, N., Dewhurst, J. K., Marques, M. A. L., Eich, F. G., Baldsiefen, T., Zacarias, A., Gross, E. K. U.

Discontinuities of the chemical potential in reduced density matrix functional theory

Zeitschrift für Physikalische Chemie 224, (3-4),pp 467-480 (2010)

TH-2010-27

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Linke, M., Theisen, M., von Haimberger, T., El-Amine Madjet, M., Zacarias, A., Fidder, H., Heyne, K.

Determining the three-dimensional electronic transition dipole moment orientation: Influence of an isomeric mixture

ChemPhysChem 11, (6),pp 1283-1288 (2010)

TH-2010-21

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Meyerheim, H. L., Tusche, C., Ernst, A., Ostanin, S. A., Maznichenko, I. V., Mohseni, K., Jedrecy, N., Zegenhagen, J., Roy, J., Mertig, I., Kirschner, J.

Wurtzite-type CoO-nanocrystals in ultrathin ZnCoO films

ESRF Highlights 2009( ),pp 30-31 (2010)

TH-2010-37

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Mirhosseini, H., Ernst, A., Henk, J.

Electron correlation beyond the local density approximation: self-interaction correction in gadolinium

Journal of Physics: Condensed Matter 22, (24),pp 245601/1-7 (2010)

TH-2010-06

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Mirhosseini, H., Ernst, A., Ostanin, S. A., Henk, J.

Tuning independently the Fermi energy and spin splitting in Rashba systems: Ternary surface alloys on Ag(111)

Journal of Physics: Condensed Matter 22, (38),pp 385501/1-6 (2010)

TH-2010-39

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Mirhosseini, H., Maznichenko, I. V., Abdelouahed, S., Ostanin, S. A., Ernst, A., Mertig, I., Henk, J.

Toward a ferroelectric control of Rashba spin-orbit coupling: Bi on BaTiO₃(001) from first principles

Physical Review B 81, (7),pp 073406/1-4 (2010)

TH-2010-02

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Monni, M., Bernardini, F., Profeta, G., Sanna, A., Sharma, S., Dewhurst, J. K., Bersier, C., Continenza, A., Gross, E. K. U., Massidda, S.

Static and dynamical susceptibility of LaO₁₋_xF_xFeAs

Physical Review B 81, (10),pp 104503/1-7 (2010)

TH-2010-26

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Napitu, B., Berakdar, J.

Two-particle photoemission from strongly correlated systems: A dynamical mean-field approach

Physical Review B 81, (19),pp 195108/1-11 (2010)

TH-2011-56

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Negulyaev, N. N., Stepanyuk, O. V., Niebergall, L., Saletsky, A. M.

Kinetic Monte Carlo study of self-organization of low-dimensional nanostructures on fcc (110) surfaces

Physica Status Solidi B 247, (5),pp 1039-1047 (2010)

TH-2010-14

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Oka, H., Ignatiev, P. A., Wedekind, S., Rodary, G., Niebergall, L., Stepanyuk, V. S., Sander, D., Kirschner, J.

Spatial modulation of spin polarization within a single Co island

Hyomen Kagaku 31, (9),pp 480-486 (2010)

TH-2010-35

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Oka, H., Ignatiev, P. A., Wedekind, S., Rodary, G., Niebergall, L., Stepanyuk, V. S., Sander, D., Kirschner, J.

Spin-dependent quantum interference within a single magnetic nanostructure

Science 327, (5967),pp 843-846 (2010)

TH-2010-20

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Otrokov, M. M., Ostanin, S. A., Ernst, A., Kuznetsov, V. M., Chulkov, E. V.

Digital magnetic heterostructures based on Si and Fe

Physics of the Solid State 52, (8),pp 1680-1687 (2010)

TH-2010-33

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Parihar, S. S., Meyerheim, H. L., Mohseni, K., Ostanin, S. A., Ernst, A., Jedrecy, N., Felici, R., Kirschner, J.

Structure of O/Fe(001)-p(1x1) studied by surface X-ray diffraction

Physical Review B 81, (7),pp 075428/1-6 (2010)

TH-2010-01

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Samarin, S. N., Williams, J. F., Artamonov, O. M., Henk, J., Feder, R.

Spin-asymmetry in elastic scattering of low-energy electrons from ultrathin Au films on W (110)

Surface Science 604, (21-22),pp 1833-1839 (2010)

TH-2010-34

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Sander, D., Meyerheim, H. L., Tian, Z., Niebergall, L., Negulyaev, N. N., Mohseni, K., Stepanyuk, V. S., Felici, R., Kirschner, J.

Sequential population of adsorption sites driven by surface stress

Physical Review B 81, (15),pp 153403/1-4 (2010)

TH-2010-18

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Sandratskii, L. M.

Stable and variable features of the magnetic structure of fcc Fe/Cu(001) films

Physical Review B 81, (6),pp 064417/1-15 (2010)

TH-2010-48

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Schmidt, A. B., Pickel, M., Donath, M., Buczek, P., Ernst, A., Zhukov, V. P., Echenique, P. M., Sandratskii, L. M., Chulkov, E. V., Weinelt, M.

Ultrafast magnon generation in an Fe film on Cu(100)

Physical Review Letters 105, (19),pp 19401/1-4 (2010)

TH-2010-49

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Shallcross, S., Sharma, S., Kandelaki, E., Pankratov, O. A.

Electronic structure of turbostratic graphene

Physical Review B 81, (16),pp 165105/1-15 (2010)

TH-2010-47

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Tange, A., Gao, C. L., Yavorsky, B. Yu., Maznichenko, I. V., Etz, C., Ernst, A., Hergert, W., Mertig, I., Wulfhekel, W., Kirschner, J.

Electronic structure and spin polarization of the Fe(001)-p(1x1)O surface

Physical Review B 81, (19),pp 195410/1-6 (2010)

TH-2010-38

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Tao, K., Rungger, I., Sanvito, S., Stepanyuk, V. S.

Quantum conductance of a single magnetic atom: An ab initio study

Physical Review B 82, (8),pp 085412/1-4 (2010)

TH-2010-40

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Thakur, A., Berakdar, J.

Self-focusing and defocusing of twisted light in non-linear media

Optics Express 18, (26),pp 27691/1-6 (2010)

TH-2010-54

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Tian, Z., Sander, D., Negulyaev, N. N., Stepanyuk, V. S., Kirschner, J.

H- and O-induced compressive surface stress on Pt(111): Experiments and density functional theory calculations

Physical Review B 81, (11),pp 113407/1-4 (2010)

TH-2010-19

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Tsysar, K. M., Bazhanov, D. I., Saletsky, A. M., Stepanyuk, V. S., Hergert, W.

Effect of hydrogen impurity atoms and molecules on the atomic structure of palladium nanocontacts

Physics of the Solid State 52, (3),pp 641-648 (2010)

TH-2010-17

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Uimonen, A.-M., Khosravi, E., Stefanucci, G., Kurth, S., van Leeuwen, R., Gross, E. K. U.

Real-time switching between multiple steady states in quantum transport

Journal of Physics: Conference Series 220, pp 012018/1-10 (2010)

TH-2010-25

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Zacarias, A., Gross, E. K. U.

Transport properties of chrysazine-type molecules

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 125, (3-6),pp 535-541 (2010)

TH-2010-22

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Zhang, Yu, Buczek, P., Sandratskii, L. M., Tang, W. X., Prokop, J., Tudosa, I., Peixoto, T. R. F., Zakeri Lori, K., Kirschner, J.

Nonmonotonic thickness dependence of spin wave energy in ultrathin Fe films: Experiment and theory

Physical Review B 81, (9),pp 094438/1-5 (2010)

TH-2010-08

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Ziese, M., Vrejoiu, I., Pippel, E., Esquinazi, P., Hesse, D., Etz, C., Henk, J., Ernst, A., Maznichenko, I. V., Hergert, W., Mertig, I.

Tailoring magnetic interlayer coupling in La_0.7Sr_0.3MnO₃/SrRuO₃ superlattices

Physical Review Letters 104, (16),pp 167203/1-4 (2010)

TH-2010-32

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