Publications

Advances in Multi-Photon Processes and Spectroscopy 22, pp 59-109 (Eds.) Lin, S. H., Villaeys, A. A. and Fujimura, Y.,World Scientific, Singapore, Singapore 2014

TH-2014-41

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Borisov, V. S., Ostanin, S., Maznichenko, I. V., Ernst, A., Mertig, I.

Magnetoelectric properties of the Co/PbZr_xTi_1−xO₃ interface studied from first principles

Physical Review B 89, (5),pp 054436/1-8 (2014)

TH-2014-11

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Bose, Th., Berakdar, J.

Nonlinear magneto-optical response to light carrying orbital angular mometum

Journal of Optics 16, (12),pp 125201/1-13 (2014)

TH-2014-50

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Brovko, O. O., Bazhanov, D. I., Meyerheim, H. L., Sander, D., Stepanyuk, V. S., Kirschner, J.

Effect of mesoscopic misfit on growth, morphology, electronic properties and magnetism of nanostructures at metallic surfaces

Surface Science Reports 69, pp 159-195 (2014)

TH-2014-33

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Brovko, O. O., Farberovich, O. V., Stepanyuk, V. S.

Electric field for tuning quantum entanglement in supported clusters

Journal of Physics: Condensed Matter 26, (31),pp 315010/1-4 (2014)

TH-2014-27

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

Controlling magnetism on metal surfaces with non-magnetic means: Electric fields and surface charging

Journal of Physics: Condensed Matter 26, (9),pp 093001/1-25 (2014)

TH-2014-08

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Chotorlishvili, L., Ernst, A., Dugaev, V. K., Komnik, A., Garcia Vergniory, M., Chulkov, E. V., Berakdar, J.

Magnetic fluctuations in topological insulators with ordered magnetic adatoms: Cr on Bi₂Se₃ from first principles

Physical Review B 89, (7),pp 075103/1-6 (2014)

TH-2014-05

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

Magnetic properties and magnon excitations in Fe(001) films grown on Ir(001)

Physical Review B 89, (17),pp 174404/1-11 (2014)

TH-2014-18

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Essenberger, F., Sanna, A., Linscheid, A., Tandetzky, F., Profeta, G., Cudazzo, P., Gross, E. K. U.

Superconducting pairing mediated by spin fluctuations from first principles

Physical Review B 90, (21),pp 214504/1-11 (2014)

TH-2014-44

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Etesami, S. R., Chotorlishvili, L., Sukhov, A., Berakdar, J.

Longitudinal spin current induced by a temperature gradient in a ferromagnetic insulator

Physical Review B 90, (1),pp 014410/1-12 (2014)

TH-2014-31

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Garcia Vergniory, M., Otrokov, M. M., Thonig, D., Hoffmann, M., Maznichenko, I. V., Geilhufe, M., Zubizarreta Iriarte, X., Ostanin, S., Marmodoro, A., Henk, J., Hergert, W., Mertig, I., Chulkov, E. V., Ernst, A.

Exchange interaction and its tuning in magnetic binary chalcogenides

Physical Review B 89, (16),pp 165202/1-7 (2014)

TH-2014-14

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Geilhufe, M., Hergert, W.

GTPack - ein Mathematica Paket für Gruppentheorie in der Festkörperphysik

Computeralgebra-Rundbrief(55),pp 11-15 (2014)

TH-2014-54

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Gidopoulos, N., Gross, E. K. U.

Electronic non-adiabatic states: Towards a density functional theory beyond the Born-Oppenheimer approximation

Philosophical Transactions of the Royal Society A 372, (2011),pp 20130059/1-9 (2014)

TH-2014-07

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Juarez Reyes, L., Stepanyuk, V. S., Pastor, G. M.

Electric-field-modulated exchange coupling within and between magnetic clusters on metal surfaces: Mn dimers on Cu(111)

Journal of Physics: Condensed Matter 26, (17),pp 176003/1-8 (2014)

TH-2014-15

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Lee, K.-M., Kim, C. M., Sato, S. A., Otobe, T., Shinohara, Y., Yabana, K., Jeong, T. M.

First-principles simulation of the optical response of bulk and thin-film α-quartz irradiated with an ultrashort intense laser pulse

Journal of Applied Physics 115, (5),pp 053519/1-8 (2014)

TH-2014-51

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Matsushita, Y., Oshiyama, A.

Interstitial channels that control band gaps and effective masses in tetrahedrally bonded semiconductors

Physical Review Letters 112, (13),pp 136403/1-5 (2014)

TH-2014-13

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

Direct evidence of antiferromagnetic exchange interaction in Fe(001) films: Strong magnon softening at the high-symmetry [(M)] point

Physical Review B 90, (17),pp 174437/1-7 (2014)

TH-2014-45

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Meyerheim, H. L., Ernst, A., Mohseni, K., Tusche, C., Adeagbo, W. A., Maznichenko, I. V., Hergert, W., Castro, G. R., Rubio-Zuazo, J., Morgante, A., Jedrecy, N., Mertig, I., Kirschner, J.

Wurtzite structure in ultrathin ZnO films on Fe(110): Surface x-ray diffraction and ab initio calculations

Physical Review B 90, (8),pp 085423/1-5 (2014)

TH-2014-32

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Min, S. K., Abedi, A., Kim, K. S., Gross, E. K. U.

Is the molecular Berry phase an artifact of the Born-Oppenheimer approximation?

Physical Review Letters 113, (26),pp 263004/1-5 (2014)

TH-2014-49

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Mirhosseini, H., Cangi, A., Baldsiefen, T., Sanna, A., Proetto, C., Gross, E. K. U.

Virial theorem and exact properties of density functionals for periodic systems

Physical Review B 89, (22),pp 220102(R)/1-5 (2014)

TH-2014-25

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Oberg, J. C., Reyes Calvo, M., Delgado, F., Moro-Lagares, M., Serrate, D., Jacob, D., Fernandez-Rossier, J., Hirjibehedin, C. F.

Control of single-spin magnetic anisotropy by exchange coupling

Nature Nanotechnology 9, (1),pp 64-68 (2014)

TH-2014-03

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

Spin-polarized quantum confinement in nanostructures: Scanning tunneling microscopy

Reviews of Modern Physics 86, pp 1127-1168 (2014)

TH-2014-40

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Polyakov, O. P., Stepanyuk, O. V., Saletsky, A. M., Stepanyuk, V. S.

Electronic and magnetic properties at the edges of nanostructures in an electric field: Ab initio study

Journal of Physics: Condensed Matter 26, (44),pp 445005/1-5 (2014)

TH-2014-39

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Pribram-Jones, A., Pittalis, S., Gross, E. K. U. and Burke, K.

Thermal density functional theory in context

Frontiers and Challenges in Warm Dense Matters, Lecture Notes in Computational Science and Engineering Vol. 96pp 25-60 (Eds.) Graziani, F., Desjarlais, M. P., Redmer, R. and Trickey, S. B.,Springer International Publishing, Switzerland 2014

TH-2014-37

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Rauch, T., Flieger, M., Henk, J., Mertig, I., Ernst, A.

Dual topological character of chalcogenides: Theory for Bi₂Te₃

Physical Review Letters 112, (1),pp 016802/1-5 (2014)

TH-2014-01

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Rodriguez Torres, C. E., Pasquevich, G. A., Mendoza Zelis, P., Golmar, F., Heluani, S. P., Nayak, S. K., Adeagbo, W. A., Hergert, W., Hoffmann, M., Ernst, A., Esquinazi, P., Stewart, S. J.

Oxygen-vacancy-induced local ferromagnetism as a driving mechanism in enhancing the magnetic response of ferrites

Physical Review B 89, (10),pp 104411/1-7 (2014)

TH-2014-12

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Roy, S., Meyerheim, H. L., Ernst, A., Mohseni, K., Tusche, C., Vergniory, M. G., Menshchikova, T. V., Otrokov, M. M., Ryabishchenkova, A. G., Aliev, Z. S., Babanly, M. B., Kokh, K. A., Tereshchenko, O. E., Chulkov, E. V., Schneider, J., Kirschner, J.

Tuning the Dirac point position in Bi₂Se₃(0001) via surface carbon doping

Physical Review Letters 113, (11),pp 116802/1-5 (2014)

TH-2014-35

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Roy, S., Meyerheim, H. L., Mohseni, K., Ernst, A., Otrokov, M. M., Vergniory, M. G., Mussler, G., Kampmeier, J., Grützmacher, D., Tusche, C., Schneider, J., Chulkov, E. V., Kirschner, J.

Atomic relaxations at the (0001) surface of Bi₂Se₃ single crystals and ultrathin films

Physical Review B 90, (15),pp 155456/1-9 (2014)

TH-2014-42

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Roy, S., Meyerheim, H. L., Mohseni, K., Tian, Z., Sander, D., Hoffmann, M., Adeagbo, W., Ernst, A., Hergert, W., Felici, R., Kirschner, J.

X-ray analysis of wurtzite-type CoO(111) films on Ir(001): Correlation of structure, stress, electronic, and magnetic properties

Physical Review B 89, (16),pp 165428/1-10 (2014)

TH-2014-17

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Ruiz Diaz, P., Stepanyuk, V. S.

Effects of surface charge doping on magnetic anisotropy in capping 3d-5d(4d) multilayers deposited on highly polarizable substrates

Journal of Physics D 47, (10),pp 105006/1-11 (2014)

TH-2014-09

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Saha, S. K., Manna, S., Przybylski, M., Stepanyuk, V. S., Kirschner, J.

Sharply distinct d-band quantum-well states in palladium thin films

Physical Review B 90, (8),pp 081404/1-5 (2014)

TH-2014-28

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Saha, S. K., Stepanyuk, V. S., Kirschner, J.

Ferromagnetism of Pd(001) substrate induced by antiferromagnetic CoO

Physics Letters A 378, pp 3642-3644 (2014)

TH-2014-43

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Sandratskii, L. M.

Relation between spin and orbital magnetism in excited states of ferromagnetic materials

Journal of Physics: Condensed Matter 26, (42),pp 426001/1-11 (2014)

TH-2014-48

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Sandratskii, L. M.

Exchange splitting of surface and bulk electronic states in excited magnetic states of Gd: First-principles study

Physical Review B 90, (18),pp 184406/1-11 (2014)

TH-2014-47

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Sato, S. A., Shinohara, Y., Otobe, T., Yabana, K.

Dielectric response of laser-excited silicon at finite electron temperature

Physical Review B 90, (17),pp 174303/1-8 (2014)

TH-2014-53

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Sato, S. A., Yabana, K., Shinohara, Y., Otobe, T., Bertsch, G. F.

Numerical pump-probe experiments of laser-excited silicon in non-equilibrium phase

Physical Review B 89, (6),pp 064304/1-8 (2014)

TH-2014-52

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Schütt, K. T., Glawe, H., Brockherde, F., Sanna, A., Müller, K. R., Gross, E. K. U.

How to represent crystal structures for machine learning: Towards fast prediction of electronic properties

Physical Review B 89, (20),pp 205118/1-5 (2014)

TH-2014-20

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

Optical response of extended systems using time-dependent density functional theory

First Principles Approaches to Spectroscopic Properties of Complex Materials, Topics in Current Chemistry vol. 347pp 235-257 (Eds.) Di Valentin, C., Botti, S. and Cococcioni, M.,Springer-Verlag, Berlin, Germany 2014

TH-2014-38

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Sivkov, I., Brovko, O. O., Bazhanov, D. I., Stepanyuk, V. S.

Emergence of high spin polarization of conductance in atomic-size Co-Au contacts

Physical Review B 89, (7),pp 075436/1-7 (2014)

TH-2014-10

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Sivkov, I., Brovko, O. O., Stepanyuk, V. S.

Spin-polarized transport properties of GdN nanocontacts

Physical Review B 89, (19),pp 195419/1-6 (2014)

TH-2014-19

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