Publications

Duarte, M. J., Klemm, J., Klemm, S. O., Mayrhofer, K. J. J., Stratmann, M., Borodin, S., Romero Castro, A. H., Madinehei, M., Crespo, D., Serrano, J., Gerstl, S. S. A., Choi, P. P., Raabe, D., Renner, F. U.

Element-resolved corrosion analysis of stainless-type glass-forming steels

Science 341, (6144),pp 372-376 (2013)

TH-2013-23

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Eich, F. G., Gross, E. K. U.

Transverse spin-gradient functional for noncollinear spin-density-functional theory

Physical Review Letters 111, (15),pp 156401/1-5 (2013)

TH-2013-42

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Eickerling, G., Hauf, C., Schweidt, E. W., Reichardt, L., Schneider, C., Munoz, A., Lopez-Moreno, S., Romero Castro, A. H., Porcher, F., Gilles, A., Pöttgen, R., Scherer, W.

On the control parameters of the quasi-one dimensional superconductivity in Sc₃CoC₄

Zeitschrift für Anorganische und Allgemeine Chemie 639, (11),pp 1985-1995 (2013)

TH-2013-31

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Espejo, C., Rangel, T., Romero Castro, A. H., Gonze, M., Rignanese, G.-M.

Band structure tunability in MoS₂ under interlayer compression: A DFT and GW study

Physical Review B 87, (24),pp 245114/1-8 (2013)

TH-2013-22

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Esquinazi, P., Hergert, W., Spemann, D., Setzer, A., Ernst, A.

Defect-induced magnetism in solids

IEEE Transaction on Magnetics 49, (8),pp 4668/1-7 (2013)

TH-2013-28

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Fedorov, D. V., Gradhand, M., Ostanin, S., Maznichenko, I. V., Ernst, A., Fabian, J., Mertig, I.

Impact of electron-impurity scattering on the spin relaxation time in graphene: A first-principles study

Physical Review Letters 110, (15),pp 156602/1-4 (2013)

TH-2013-07

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Feng, W., Meyerheim, H. L., Mohseni, K., Brovko, O. O., Stepanyuk, V. S., Jedrecy, N., Felici, R., Kirschner, J.

Misfit-induced modification of structure and magnetism in O/Fe(001)-p(1x1)

Physical Review Letters 110, (23),pp 235503/1-5 (2013)

TH-2013-15

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Fuks, J. I., Elliott, P., Rubio, A., Maitra, N. T.

Dynamics of charge-transfer processes with time-dependent density functional theory

Journal of Physical Chemistry Letters 4, (5),pp 735-739 (2013)

TH-2013-36

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Garcia Vergniory, M., Marques, M. A. L., Botti, S., Amsler, M., Goedecker, S., Chulkov, E. V., Ernst, A., Romero Castro, A. H.

Comment on "Topological insulators in ternary compounds with a honeycomb lattice"

Physical Review Letters 110, (12),pp 129701/1-1 (2013)

TH-2013-11

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Gerhard, L., Wesselink, R. J. H., Ostanin, S., Ernst, A., Wulfhekel, W.

Dynamics of electrically driven martensitic phase transitions in Fe nanoislands

Physical Review Letters 111, (16),pp 167601/1-5 (2013)

TH-2013-32

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Golrokh Bahoosh, S., Wesselinowa, J. M.

Origin of the different multiferroism in BiFeO₃ and GaFeO₃

Journal of Applied Physics 113, (6),pp 063905/1-7 (2013)

TH-2013-40

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Golrokh Bahoosh, S., Wesselinowa, J. M., Trimper, S.

Microscopic approach to the magnetoelectric effect in RMn₂O₅

Physica Status Solidi B 250, (9),pp 1816-1824 (2013)

TH-2013-43

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Golrokh Bahoosh, S., Wesselinowa, J. M., Trimper, S.

Phonon excitations and magnetoelectric coupling in multiferroic RMn₂O₅

European Physical Journal B 86, (5),pp 201/1-10 (2013)

TH-2013-41

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Hellgren, M., Gross, E. K. U.

Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms

Physical Review A 88, (5),pp 052501/1-15 (2013)

TH-2013-52

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Hellgren, M., Räsänen, E., Gross, E. K. U.

Optimal control of strong-field ionization with time-dependent density-functional theory

Physical Review A 88, (1),pp 013414/1-6 (2013)

TH-2013-18

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Jacob, D., Soriano, M., Palacios, J. J.

Kondo effect and spin quenching in high-spin molecules on metal substrates

Physical Review B 88, (13),pp 134417/1-5 (2013)

TH-2013-33

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Kostov, K. L., Polzin, S., Saha, S. K., Brovko, O. O., Stepanyuk, V. S., Widdra, W.

Surface phonon dispersion of a NiO(100) thin film

Physical Review B 87, (23),pp 235416/1-8 (2013)

TH-2013-12

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Linke, M., Yang, Y., Zienicke, B., Hammam, M. A. S., von Haimberger, Th., Zacarias, A., Inomata, K., Lamparter, T., Heyne, K.

Electronic transitions and heterogeneity of the bacteriophytochrome Pr absorption band: An angle balanced polarization resolved femtosecond VIS pump-IR probe study

Biophysical Journal 105, (10),pp 1756-1766 (2013)

TH-2013-34

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Luo, K., Elliott, P., Maitra, N. T.

Absence of dynamical steps in the exact correlation potential in the linear response regime

Physical Review A 88, (4),pp 042508/1-6 (2013)

TH-2013-46

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Marmodoro, A., Ernst, A., Ostanin, S., Staunton, J. B.

Generalized inclusion of short-range ordering effects in the coherent potential approximation for complex-unit-cell materials

Physical Review B 87, (12),pp 125115/1-13 (2013)

TH-2013-03

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Maslyuk, V. V., Achilles, S., Sandratskii, L. M., Brandbyge, M., Mertig, I.

Thermopower switching by magnetic field: First-principles calculations

Physical Review B 88, (8),pp 081403 (R)/1-5 (2013)

TH-2013-26

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Menshchikova, T. V., Otrokov, M. M., Tsirkin, S. S., Samorokov, D. A., Bebneva, V. V., Ernst, A., Kuznetsov, V. M., Chulkov, E. V.

Band structure engineering in topological insulator based heterostructures

Nano Letters 13, (12),pp 6064-6069 (2013)

TH-2013-47

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Meyerheim, H. L., Ernst, A., Mohseni, K., Maznichenko, I. V., Henk, J., Ostanin, S., Jedrecy, N., Klimenta, F., Zegenhagen, J., Schlüter, C., Mertig, I., Kirschner, J.

Tuning the structure of ultrathin BaTiO₃ films on Me(001) (Me = Fe, Pd, Pt) surfaces

Physical Review Letters 111, (10),pp 105501/1-5 (2013)

TH-2013-27

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Mirhosseini, H., Flieger, M., Henk, J.

Dirac-cone-like surface state in W(110): Dispersion, spin texture and photoemission from first principles

New Journal of Physics 15, (3),pp 033019/1-16 (2013)

TH-2013-04

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Mirhosseini, H., Giebels, F., Gollisch, H., Henk, J., Feder, R.

Ab initio spin-resolved photoemission and electron pair emission from a Dirac-type surface state in W(110)

New Journal of Physics 15, (9),pp 095017/1-15 (2013)

TH-2013-30

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Miyamachi, T., Schuh, T., Märkl, T., Bresch, C., Balashov, T., Stöhr, A., Karlewski, C., André, S., Marthaler, M., Hoffmann, M., Geilhufe, M., Ostanin, S., Hergert, W., Mertig, I., Schön, G., Ernst, A., Wulfhekel, W.

Stabilizing the magnetic moment of single holmium atoms by symmetry

Nature 503, (7475),pp 242-246 (2013)

TH-2013-49

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Munoz Saez, F., Romero Castro, A. H., Mejia-Lopez, J., Moran-Lopez, J. L.

Finite-size effects on the magnetocrystalline anisotropy energy in Fe magnetic nanowires from first principles

Journal of Nanoparticle Research 15, (4),pp 1524/1-11 (2013)

TH-2013-19

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Nagai, Y., Shinohara, Y., Futamura, Y., Ota, Y., Sakurai, T.

Numerical construction of a low-energy effective Hamiltonian in a self-consistent Bogoliubov-de Gennes approach of superconductivity

Journal of the Physical Society of Japan 82, (9),pp 094701/1-10 (2013)

TH-2013-37

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Negulyaev, N. N., Dorantes-Dávila, J., Niebergall, L., Juarez Reyes, L., Pastor, G. M., Stepanyuk, V. S.

Alloying route to tailor giant magnetic anisotropy in transition-metal nanowires

Physical Review B 87, (5),pp 054425/1-7 (2013)

TH-2013-02

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Odashima, M. A., Marmodoro, A., Buczek, P., Ernst, A., Sandratskii, L. M.

Chirality-dependent magnon lifetime in a compensated half-metallic ferrimagnet

Physical Review B 87, (17),pp 174420/1-5 (2013)

TH-2013-09

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Qin, H. J., Zakeri Lori, K., Ernst, A., Chuang, T.-H., Chen, Y.-J., Meng, Y., Kirschner, J.

Magnons in ultrathin ferromagnetic films with a large perpendicular magnetic anisotropy

Physical Review B 88, (2),pp 020404(R)/1-5 (2013)

TH-2013-16

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Ruiz Diaz, P., Dasa, T. R., Stepanyuk, V. S.

Tuning magnetic anisotropy in metallic multilayers by surface charging: An ab initio study

Physical Review Letters 110, (26),pp 267203/1-5 (2013)

TH-2013-13

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Sander, D., Oka, H., Corbetta, M., Stepanyuk, V. S., Kirschner, J.

New insights into nano-magnetism by spin-polarized scanning tunneling microscopy

Journal of Electron Spectroscopy and Related Phenomena 189, pp 206-215 (2013)

TH-2013-53

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Sandratskii, L. M.

Orbital magnetism and magnetic anisotropy in thin-film ferromagnets disturbed from the ground state

Physical Review B 88, (6),pp 064415/1-6 (2013)

TH-2013-25

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Sarmiento-Perez, R., Cerqueira, T. F. G., Valencia-Jaime, I., Amsler, M., Goedecker, S., Botti, S., Marques, M. A. L., Romero Castro, A. H.

Sodium-gold binaries: Novel structures for ionic compounds from an ab initio structural search

New Journal of Physics 15, (11),pp 115007/1-9 (2013)

TH-2013-50

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Sessi, P., Otrokov, M. M., Bathon, T., Garcia Vergniory, M., Tsirkin, S. S., Kokh, K. A., Tereshchenko, O. E., Chulkov, E. V., Bode, M.

Visualizing spin-dependent bulk scattering and break down of the linear dispersion relation in Bi₂₄Te₃

Physical Review B 88, (16),pp 161407 (R)/1-5 (2013)

TH-2013-39

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Shallcross, S., Sharma, S., Pankratov, O.

Emergent momentum scale, localization, and van Hove singularities in the graphene twist bilayer

Physical Review B 87, (24),pp 245403/1-10 (2013)

TH-2013-10

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Sharma, S., Dewhurst, J. K., Shallcross, S., Gross, E. K. U.

Spectral density and metal-insulator phase transition in Mott insulators within reduced density matrix functional theory

Physical Review Letters 110, (11),pp 116403/1-5 (2013)

TH-2013-06

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Ummarino, G. A., Galasso, S., Daghero, D., Tortello, M., Gonnelli, R. S., Sanna, A.

Normal and superconducting properties of LiFeAs explained in the framework of four-band Eliashberg theory

Physica C 492, pp 21-24 (2013)

TH-2013-38

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Ummarino, G. A., Galasso, S., Sanna, A.

A phenomenological multiband Eliashberg model for LiFeAs

Journal of Physics: Condensed Matter 25, (20),pp 205701/1-5 (2013)

TH-2013-08

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Yitamben, E. N., Niebergall, L., Rankin, R. B., Iski, E. V., Rosenberg, R. A., Greeley, J. P., Stepanyuk, V. S., Guisinger, N. P.

Tracking amino acids in chiral quantum corrals

The Journal of Physical Chemistry C 117, (22),pp 11757-11763 (2013)

TH-2013-17

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Zakeri Lori, K., Chuang, T.-H., Ernst, A., Sandratskii, L. M., Buczek, P., Qin, H. J., Zhang, Y., Kirschner, J.

Direct probing of the exchange interaction at buried interfaces

Nature Nanotechnology 8, (11),pp 853-858 (2013)

TH-2013-48

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