Theory Department
Max Planck Institute of Microstructure Physics
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2011
Bekenov, L. V., Antonov, V. N., Ostanin, S. A., Yaresko, A. N., Maznichenko, I. V., Hergert, W., Mertig, I., Ernst, A.

Electronic and magnetic properties of (Zn1−xVx)O diluted magnetic semiconductors elucidated from x-ray magnetic circular dichroism at V L2,3 edges and first-principles calculations

Physical Review B 84, (13),pp 134421/1-8 (2011)


TH-2011-37
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Bose, P., Zahn, P., Mertig, I., Henk, J.

Correlating transmission and local electronic structure in planar junctions: A tool for analyzing transport calculations

Physical Review B 83, (17),pp 174451/1-7 (2011)


TH-2011-17
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Böttcher, D., Ernst, A., Henk, J.

Atomistic magnetization dynamics in nanostructures based on first principles calculations: Application to Co nanoislands on Cu(111)

Journal of Physics: Condensed Matter 23, (29),pp 296003/1-8 (2011)


TH-2011-20
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Brovko, O. O., Ignatiev, P. A., Stepanyuk, V. S.

Confined bulk states as a long-range sensor for impurities and a transfer channel for quantum information

Physical Review B 83, (12),pp 125415/1-4 (2011)


TH-2011-10
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Buczek, P., Ernst, A., Sandratskii, L. M.

Different dimensionality trends in the Landau damping of magnons in iron, cobalt, and nickel: Time-dependent density functional study

Physical Review B 84, (17),pp 174418/1-23 (2011)


TH-2011-46
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Buczek, P., Ernst, A., Sandratskii, L. M.

Interface electronic complexes and Landau damping of magnons in ultrathin magnets

Physical Review Letters 106, (15),pp 157204/1-4 (2011)


TH-2011-13
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Cangi, A., Lee, D., Elliott, P., Burke, K., Gross, E. K. U.

Electronic structure via potential function approximation

Physical Review Letters 106, (23),pp 236404/1-4 (2011)


TH-2011-19
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Casula, M., Calandra, M., Profeta, G., Mauri, F.

Intercalant and intermolecular phonon assisted superconductivity in K-doped picene

Physical Review Letters 107, (13),pp 137006/1-5 (2011)


TH-2011-43
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Concas, G., Dewhurst, J. K., Sanna, A., Sharma, S., Massidda, S.

Anisotropic exchange interaction between nonmagnetic europium cations in Eu2O3

Physical Review B 84, (1),pp 014427/1-8 (2011)


TH-2011-22
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Dhaka, A., Sander, D., Meyerheim, H. L., Mohseni, K., Soyka, E., Kirschner, J., Adeagbo, W. A., Fischer, G., Ernst, A., Hergert, W.

Stress and structure at the NiO/Ag(001) interface

Physical Review B 84, (19),pp 195441/1-6 (2011)


TH-2011-44
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Eremeev, S. V., Bihlmayer, G., Vergniory, M., Koroteev, Yu. M., Menshchikova, T. V., Henk, J., Ernst, A., Chulkov, E. V.

Ab initio electronic structure of thallium-based topological insulators

Physical Review B 83, (20),pp 205129/1-8 (2011)


TH-2011-16
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Essenberger, F., Sharma, S., Dewhurst, J. K., Bersier, C., Cricchio, F., Nordström, L., Gross, E. K. U.

Magnon spectrum of transition-metal-oxides: Calculations including long-range magnetic interactions using the LSDA+U method

Physical Review B 84, (17),pp 174425/1-12 (2011)


TH-2011-47
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Etz, C., Vernes, A., Weinberger, P.

Magneto-optical properties of Co/Ir superstructures on Ir(111)

Physical Review B 84, (1),pp 014419/1-7 (2011)


TH-2011-27
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Fischer, G., Sanchez, N., Adeagbo, W., Lüders, M., Szotek, Z., Temmerman, W. M., Ernst, A., Hergert, W., Munoz, M. C.

Room-temperature p-induced surface ferromagnetism: First-principles study

Physical Review B 84, (20),pp 205306/1-5 (2011)


TH-2011-45
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Floris, A., de Gironcoli, S., Gross, E. K. U., Cococcioni, M.

Vibrational properties of MnO and NiO from DFT + U-based density functional perturbation theory

Physical Review B 84, (16),pp 161102(R)/1-4 (2011)


TH-2011-36
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Gerhard, L., Ernst, A.

Magnetoelektrische Kopplung an Metalloberflächen

Physik in unserer Zeit 42, (2),pp 61-62 (2011)


TH-2011-07
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Gerhard, L., Yamada, T. K., Balashov, T., Takácz, A. F., Wesselink, R. J. H., Däne, M., Fechner, M., Ostanin, S. A., Ernst, A., Mertig, I., Wulfhekel, W.

Electrical control of the magnetic state of Fe

IEEE Transactions on Magnetics 47, (6),pp 1619-1622 (2011)


TH-2011-18
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Gierz, I., Henk, J., Höchst, H., Ast, Ch. R., Kern, K.

Illuminating the dark corridor in graphene: Polarization dependence of angle-resolved photoemission spectroscopy on graphene

Physical Review B 83, (12),pp 121408(R)/1-4 (2011)


TH-2011-09
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Golrokh Bahoosh, S., Trimper, S., Wesselinowa, J. M.

Origin of ferromagnetism in BaTiO3 nanoparticles

Physica Status Solidi RRL 5, (10-11),pp 382-384 (2011)


TH-2011-50
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Hallal, A., Berdot, T., Dey, P., Tati Bismaths, L., Joly, L., Bourzami, A., Scheurer, F., Bulou, H., Henk, J., Alouani, M., Weber, W.

Ultimate limit of electron-spin precession upon reflection in ferromagnetic films

Physical Review Letters 107, (8),pp 087203/1-5 (2011)


TH-2011-28
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Helbig, N., Fuks, J. I., Tokatly, I. V., Appel, H., Gross, E. K. U., Rubio, A.

Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations

Chemical Physics 391, (1),pp 1-10 (2011)


TH-2011-48
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Hölzer, M., Fechner, M., Ostanin, S. A., Mertig, I.

Ab initio study of magnetoelectricity in Fe/BaTiO3: The effects of n-doped perovskite interfaces

Journal of Physics: Condensed Matter 23, (45),pp 455902/1-6 (2011)


TH-2011-42
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Ignatiev, P. A., Stepanyuk, V. S.

Effect of the external electric field on surface states: An ab initio study

Physical Review B 84, (7),pp 075421/1-7 (2011)


TH-2011-23
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Jacob, D., Palacios, J. J.

Critical comparison of electrode models in density functional theory based quantum transport calculations

The Journal of Chemical Physics 134, (4),pp 044118/1-16 (2011)


TH-2011-03
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Karolak, M., Jacob, D., Lichtenstein, A. I.

Orbital Kondo effect in cobalt-benzene sandwich molecules

Physical Review Letters 107, (14),pp 146604/1-5 (2011)


TH-2011-33
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Krieger, K., Castro, A., Gross, E. K. U.

Optimization schemes for selective molecular cleavage with tailored ultrashort laser pulses

Chemical Physics 391, (1),pp 50-61 (2011)


TH-2011-49
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Laref, A., Sasioglu, E., Galanakis, I.

Exchange interactions, spin waves, and Curie temperature in zincblende half-metallic sp-electron ferromagnets: The case of CaZ (Z = N, P, As, Sb)

Journal of Physics: Condensed Matter 23, (29),pp 296001/1-6 (2011)


TH-2011-26
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Meier, F., Petrov, V., Mirhosseini, H., Patthey, L., Henk, J., Osterwalder, J., Dil, J. H.

Interference of spin states in photoemission from Sb/Ag(111) surface alloys

Journal of Physics: Condensed Matter 23, (7),pp 072207/1-6 (2011)


TH-2011-02
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Meyerheim, H. L., Klimenta, F., Ernst, A., Mohseni, K., Ostanin, S. A., Fechner, M., Parihar, S. S., Maznichenko, I. V., Mertig, I., Kirschner, J.

Structural secrets of multiferroic interfaces

Physical Review Letters 106, (8),pp 087203/1-4 (2011)


TH-2011-05
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Negulyaev, N. N., Stepanyuk, V. S., Hergert, W., Kirschner, J.

Electric field as a switching tool for magnetic states in atomic-scale nanostructures

Physical Review Letters 106, (3),pp 037202/1-4 (2011)


TH-2011-01
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Oka, H., Rodary, G. and Wedekind, S., Ignatiev, P. A., Niebergall, L., Stepanyuk, V. S., Sander, D., Kirschner, J.

New insights into nanomagnetism: Spin-polarized scanning tunneling microscopy and spectroscopy studies

Spintronics IV, Proceedings of SPIE 8100, pp 81000O/1-9 (Eds.) Drouhin, H.-J. M., Wegrowe, J.-E. and Razeghi, M.,San Diego, USA (2011)


TH-2011-35
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Oka, H., Tao, K., Wedekind, S., Rodary, G., Stepanyuk, V. S., Sander, D., Kirschner, J.

Spatially modulated tunnel magnetoresistance on the nanoscale

Physical Review Letters 107, (18),pp 187201/1-4 (2011)


TH-2011-39
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Otrokov, M. M., Ernst, A., Ostanin, S. A., Fischer, G., Buczek, P., Sandratskii, L. M., Hergert, W., Mertig, I., Kuznetsov, V. M., Chulkov, E. V.

Intralayer magnetic ordering in Ge/Mn digital alloys

Physical Review B 83, (15),pp 155203/1-6 (2011)


TH-2011-12
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Otrokov, M. M., Ernst, A., Tugushev, V. V., Ostanin, S. A., Buczek, P., Sandratskii, L. M., Fischer, G., Hergert, W., Mertig, I., Kuznetsov, V. M., Chulkov, E. V.

Ab initio study of the magnetic ordering in Si/Mn digital alloys

Physical Review B 84, (14),pp 144431/1-11 (2011)


TH-2011-41
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Otrokov, M. M., Tugushev, V. V., Ernst, A., Ostanin, S. A., Kuznetsov, V. M., Chulkov, E. V.

Magnetic ordering in digital alloys of group-IV semiconductors with 3d-transition metals

Journal of Experimental and Theoretical Physics 112, (4),pp 626-636 (2011)


TH-2011-15
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Piotrowski, M. J., Piquini, P., Odashima, M. M., Da Silva, J. L. F.

Transition-metal 13-atom clusters assessed with solid and surface-biased functionals

Journal of Chemical Physics 134, (13),pp 134105/1-6 (2011)


TH-2011-11
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Pittalis, S., Proetto, C. R., Floris, A., Sanna, A., Bersier, C., Burke, K., Gross, E. K. U.

Exact conditions in finite-temperature density-functional theory

Physical Review Letters 107, (16),pp 163001/1-5 (2011)


TH-2011-38
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Rangel, T., Ferretti, A., Trevisanutto, P. E., Olevano, V., Rignanese, G.-M.

Transport properties of molecular junctions from many-body perturbation theory

Physical Review B 84, (4),pp 045426/1-5 (2011)


TH-2011-21
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Sandratskii, L. M., Mavropoulos, P.

Magnetic excitations and femtomagnetism of FeRh: A first principles study

Physical Review B 83, (17),pp 174408/1-13 (2011)


TH-2011-14
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Sanna, A., Bernardini, F., Profeta, G., Sharma, S., Dewhurst, J. K., Lucarelli, A., Degiorgi, L., Gross, E. K. U., Massidda, S.

Theoretical investigation of optical conductivity in Ba(Fe1−xCox)2As2

Physical Review B 83, (5),pp 054502/1-7 (2011)


TH-2011-04
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Schuh, T., Balashov, T., Miyamachi, T., Wu, S.-Y., Kuo, C. C., Ernst, A., Henk, J., Wulfhekel, W.

Magnetic anisotropy and magnetic excitations in supported atoms

Physical Review B 84, (10),pp 104401/1-5 (2011)


TH-2011-31
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Shallcross, S., Sharma, S., Landgraf, W., Pankratov, O.

Electronic structure of graphene twist stacks

Physical Review B 83, (15),pp 1-4 (2011)


Th-2011-24
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Sharma, S., Dewhurst, J. K., Sanna, A., Gross, E. K. U.

Boostrap approximation of the exchange-correlation kernel of time-dependent density-functional theory

Physical Review Letters 107, (18),pp 186401/1-5 (2011)


TH-2011-40
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Thamankar, R., Meyerheim, H. L., Ernst, A., Ostanin, S. A., Maznichenko, I. V., Soyka, E., Mertig, I., Kirschner, J.

Tilting, bending, and nonterminal sites in CO/Cu(001)

Physical Review Letters 106, (10),pp 106101/1-4 (2011)


TH-2011-06
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Tsysar, K. M., Bazhanov, D. I., Saletsky, A. M., Brovko, O. O., Stepanyuk, V. S.

Influence of hydrogen impurities on atomic and electronic structure of palladium nanowires and nanocontacts

Physical Review B 84, (8),pp 085457/1-8 (2011)


TH-2011-30
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Uimonen, A.-M., Khosravi, E., Stan, A., Stefanucci, G., Kurth, S., van Leeuwen, R., Gross, E. K. U.

Comparative study of many-body perturbation theory and time-dependent density functional theory in the out-of-equilibrium Anderson model

Physical Review B 84, (11),pp 115103/1-10 (2011)


TH-2011-32
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Ünal, A. A., Tusche, C., Ouazi, S., Wedekind, S., Chiang, C.-T., Winkelmann, A., Sander, D., Henk, J., Kirschner, J.

Hybridization between the unoccupied Shockley surface state and bulk electronic states on Cu(111)

Physical Review B 84, (7),pp 073107/1-4 (2011)


TH-2011-29
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Wang, D. A., Liu, L. F., Zhang, F., Tao, K., Pippel, E., Domen, K.

Spontaneous phase and morphology transformations of anodized titania nanotubes induced by water at room temperature

Nano Letters 11, (9),pp 3649-3655 (2011)


TH-2011-34
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Yu, S.-W., Tobin, J. G., Crowhurst, J. C., Sharma, S., Dewhurst, J. K., Olalde Velasco, P., Lang, W. L., Siekhaus, W. J.

f - f origin of the insulating state in uranium dioxide: X-ray absorption experiments and first-principles calculations

Physical Review B 83, (16),pp 165102/1-8 (2011)


TH-2011-25
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Zhang, Yu, Ignatiev, P. A., Prokop, J., Tudosa, I., Peixoto, T. R. F., Tang, W. X., Zakeri Lori, K., Stepanyuk, V. S., Kirschner, J.

Elementary excitations at magnetic surfaces and their spin dependence

Physical Review Letters 106, (12),pp 127201/1-4 (2011)


TH-2011-08
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