Publications

Fundamentals of Time-Dependent Density Functional Theorypp 265-276 (Eds.) Marques, M A. L., Maitra, N. T., Nogueira, F. M. S., Gross, E. K. U. and Rubio, A.,Springer, Heidelberg, Germany , ISBN 978-3-642-23517-7 2012

TH-2012-08

PDF-File

Castro, A., Werschnik, J., Gross, E. K. U.

Controlling the dynamics of many-electron systems from first principles: A combination of optimal control and time-dependent density-functional theory

Physical Review Letters 109, (15),pp 153603/1-5 (2012)

TH-2012-45

PDF-File

Chiang, C.-T., Winkelmann, A., Henk, J., Bisio, F., Kirschner, J.

Spin-selective pathways in linear and nonlinear photoemission from ferromagnets

Physical Review B 85, (16),pp 165137/1-4 (2012)

TH-2012-39

PDF-File

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

Impact of atomic structure on the magnon dispersion relation: A comparison between Fe(111)/Au/W(110) and Fe(110)/W(110)

Physical Review Letters 109, (20),pp 207201/1-5 (2012)

TH-2012-49

PDF-File

Chulkov, E. V., Sklyadneva, I. and Kira, M., Koch, St. W., Pitarke, J. M., Sandratskii, L. M., Buczek, P., Ishioka, K., Schäfer, J., Weinelt, M.

Quasi-particles and collective excitations

Dynamics at Solid State Surfaces and Interfaces. Volume 2: Fundamentalspp 27-113 (Eds.) Bovensiepen, U., Petek, H. and Wolf, M.,WILEY-VCH, Weinheim, Germany , ISBN 978-3-527-40924-2 2012

TH-2012-20

PDF-File

Dasa, T. R., Ignatiev, P. A., Stepanyuk, V. S.

Effect of the electric field on magnetic properties of linear chains on a Pt(111) surface

Physical Review B 85, (20),pp 205447/1-7 (2012)

TH-2012-24

PDF-File

De Giovannini, U., Varsano, D., Marques, M. A. L., Appel, H., Gross, E. K. U., Rubio, A.

Ab initio angle- and energy resolved photoelectron spectroscopy with time-dependent density-functional theory

Physical Review A 86, (6),pp 062515/1-14 (2012)

TH-2012-30

PDF-File

Dietermann, F., Sandratskii, L. M., Fähnle, M.

On the energetics of transversal and longitudinal fluctuations of atomic magnetic moments

Journal of Magnetism and Magnetic Materials 324, (18),pp 2693-2695 (2012)

TH-2012-43

PDF-File

Eremeev, S. V., Garcia Vergniory, M., Menshchikova, T. V., Shaposhnikov, A. A., Chulkov, E. V.

The effect of van der Waals gap expansions on the surface electronic structure of layered topological insulators

New Journal of Physics 14, (11),pp 113030/1-13 (2012)

TH-2012-51

PDF-File

Eremeev, S. V., Landolt, G., Menshchikova, T. V., Slomski, B., Koroteev, Y. M., Aliev, Z. S., Babanly, M. B., Henk, J., Ernst, A., Patthey, L., Eich, A., Khajetoorians, A. A., Hagemeister, J., Pietzsch, O., Wiebe, J., Wiesendanger, R., Echenique, P. M., Tsirkin, S. S., Amiraslanov, I. R., Dil, J. H., Chulkov, E. V.

Atom-specific spin mapping and buried topological states in a homologous series of topological insulators

Nature Communications 3, (6),pp 635/1-7 (2012)

TH-2012-09

PDF-File

Essenberger, F., Buczek, P., Ernst, A., Sandratskii, L. M., Gross, E. K. U.

Paramagnons in FeSe close to a magnetic quantum phase transition: Ab initio study

Physical Review B 86, (6),pp 060412(R)/1-5 (2012)

TH-2012-34

PDF-File

Etz, C., Maznichenko, I. V., Böttcher, D., Henk, J., Yaresko, A. N., Hergert, W., Mazin, I. I., Mertig, I., Ernst, A.

Indications of weak electronic correlations in SrRuO₃ from first-principles calculations

Physical Review B 86, (6),pp 064441/1-5 (2012)

TH-2012-33

PDF-File

Fechner, M., Zahn, P., Ostanin, S., Bibes, M., Mertig, I.

Switching magnetization by 180° with an electric field

Physical Review Letters 108, (19),pp 197206/1-5 (2012)

TH-2012-62

PDF-File

Garcia-Domene, B., Ortiz, H. M., Gomis, O., Sans, J. A., Manjon, F. J., Munoz, A., Rodriguez-Hernandez, P., Achary, S. N., Errandonea, D., Martinez-Garcia, D., Romero Castro, A. H., Singhal, A., Tyagi, A. K.

High-pressure lattice dynamical study of bulk and nanocrystalline In₂O₃

Journal of Applied Physics 112, (12),pp 123511/1-7 (2012)

TH-2012-64

PDF-File

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

Ion doping effects in multiferroic MnWO₄

Journal of Applied Physics 111, (8),pp 083906/1-4 (2012)

TH-2012-58

PDF-File

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

Critical behavior of multiferroic hexagonal RMnO₃

Physica Status Solidi B 249, (11),pp 2227-2230 (2012)

TH-2012-56

PDF-File

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

The magnetoelectric effect and double-perovskite structure

Physica Status Solidi B 249, (8),pp 1602-1606 (2012)

TH-2012-57

PDF-File

Gross, E. K. U., Maitra, N. T.

Introduction to TDDFT

Fundamentals of Time-Dependent Density Functional Theorypp 53-99 (Eds.) Marques, M A. L., Maitra, N. T., Nogueira, F. M. S., Gross, E. K. U. and Rubio, A.,Springer, Heidelberg, Germany , ISBN 978-3-642-23517-7 2012

TH-2012-06

PDF-File

Haunschild, R., Odashima, M. M., Scuseria, G. E., Perdew, J. P., Capelle, K.

Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment

Journal of Chemical Physics 136, (18),pp 184102/1-7 (2012)

Th-2012-17

PDF-File

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

Effect of discontinuities in Kohn-Sham-based chemical reactivity theory

Journal of Chemical Physics 136, (11),pp 114102/1-6 (2012)

TH-2012-14

PDF-File

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

Discontinuities of the exchange-correlation kernel and charge transfer excitations in time-dependent density-functional theory

Physical Review A 85, (2),pp 022514/1-6 (2012)

Th-2012-12

PDF-File

Hellgren, M., Rohr, D. R., Gross, E. K. U.

Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation

Journal of Chemical Physics 136, (3),pp 034106/1-9 (2012)

TH-2012-05

PDF-File

Henk, J., Ernst, A., Eremeev, S. V., Chulkov, E. V., Maznichenko, I. V., Mertig, I.

Complex spin texture in the pure and Mn-doped topological insulator Bi₂Te₃

Physical Review Letters 108, (20),pp 206801/1-5 (2012)

TH-2012-19

PDF-File

Henk, J., Flieger, M., Maznichenko, I. V., Mertig, I., Ernst, A., Eremeev, S. V., Chulkov, E. V.

Topological character and magnetism of the Dirac state in Mn-doped Bi₂Te₃

Physical Review Letters 109, (7),pp 076801/1-5 (2012)

TH-2012-37

PDF-File

Höfer, A., Fechner, M., Duncker, K., Hölzer, M., Mertig, I., Widdra, W.

Persistence of surface domain structures for a bulk ferroelectric above T_C

Physical Review Letters 108, (8),pp 087602/1-4 (2012)

TH-2012-42

PDF-File

Hoffmann, M., Marmodoro, A., Nurmi, E., Kokko, K., Vitos, L., Ernst, A., Hergert, W.

Elastic anomalies and long/short-range ordering effects: A first-principles investigation of the Ag_cPd_1−c solid solution

Physical Review B 86, (9),pp 094106/1-10 (2012)

TH-2012-35

PDF-File

Ignatiev, P. A., Brovko, O. O., Stepanyuk, V. S.

Local tunneling magnetoresistance control with surface-state confinement and external electric field

Physical Review B 86, (4),pp 045409/1-5 (2012)

TH-2012-28

PDF-File

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

Tuning substrate-mediated magnetic interactions by external surface charging: Co and Fe impurities on Cu(111)

Physical Review B 86, (23),pp 235436/1-8 (2012)

TH-2012-55

PDF-File

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

Correlation effects in bistability at the nanoscale: Steady state and beyond

Physical Review B 85, (7),pp 075103/1-12 (2012)

TH-2012-10

PDF-File

van Leeuwen, R., Gross, E. K. U.

Multicomponent density-functional theory

Fundamentals of Time-Dependent Density Functional Theorypp 249-263 (Eds.) Marques, M A. L., Maitra, N. T., Nogueira, F. M. S., Gross, E. K. U. and Rubio, A.,Springer, Heidelberg, Germany , ISBN 978-3-642-23517-7 2012

TH-2012-07

PDF-File

Meyerheim, H. L., Crozier, E. D., Gordon, R. A., Xiao, Q. F., Mohseni, K., Negulyaev, N. N., Stepanyuk, V. S., Kirschner, J.

Direct proof of mesoscopic misfit in nanoscale islands by X-ray absorption spectroscopy

Physical Review B 85, (12),pp 12405/1-9 (2012)

TH-2012-11

PDF-File

Meyerheim, H. L., Ernst, A., Mohseni, K., Maznichenko, I. V., Ostanin, S., Klimenta, F., Jedrecy, N., Feng, W., Mertig, I., Felici, R., Kirschner, J.

BaTiO₃(001) (2x1): Relation between structure and magnetism

ESRF Highlightspp 97-98 (2012)

TH-2012-63

PDF-File

Meyerheim, H. L., Ernst, A., Mohseni, K., Maznichenko, I. V., Ostanin, S., Klimenta, F., Jedrecy, N., Feng, W., Mertig, I., Felici, R., Kirschner, J.

BaTiO₃(001)-(2x1): Surface structure and spin density

Physical Review Letters 108, (21),pp 215502/1-5 (2012)

TH-2012-25

PDF-File

Mirhosseini, H., Henk, J.

Spin texture and circular dichroism in photoelectron spectroscopy for the topological insulator Bi₂Te₃: First principles photoemission calculations

Physical Review Letters 109, (3),pp 036803/1-5 (2012)

TH-2012-32

PDF-File

Napitu, B. D., Berakdar, J.

Traces of the evolution from Mott insulator to a band insulator in the pair excitation spectra

European Physical Journal B 85, (2),pp 50/1-10 (2012)

TH-2012-61

PDF-File

Napitu, B. D., Berakdar, J.

Effects of non-local spin fluctuations in the orbital-selective Mott transition

European Physical Journal B 85, (10),pp 342/1-8 (2012)

TH-2012-60

PDF-File

Oetzel, B., Ortmann, F., Matthes, L., Tandetzky, F., Bechstedt, F., Hannewald, K.

Large bandwidths in synthetic one-dimensional stacks of biological molecules

Physical Review B 86, (19),pp 195407/1-4 (2012)

TH-2012-47

PDF-File

Otrokov, M. M., Borisova, S. D., Chis, V., Garcia Vergniory, M., Eremeev, S. V., Kuznetsov, V. M., Chulkov, E. V.

Efficient step-mediated intercalation of silver atoms deposited on the Bi₂Se₃ surface

Pis'ma v ZhETF 96, (11),pp 799-803 (2012)

TH-2012-52

PDF-File

Otrokov, M. M., Fischer, G., Buczek, P., Ernst, A., Chulkov, E. V.

Search for stable ferromagnets among A^IV/Fe digital alloys (A^IV = Si, Ge) using first-principles calculations

Physical Review B 86, (18),pp 184418/1-7 (2012)

TH-2012-50

PDF-File

Polyakov, O. P., Corbetta, M., Stepanyuk, O. V., Oka, H., Saletsky, A. M., Sander, D., Stepanyuk, V. S., Kirschner, J.

Spin-dependent Smoluchowski effect

Physical Review B 86, (23),pp 235409/1-4 (2012)

TH-2012-54

PDF-File

Profeta, G., Calandra, M., Mauri, F.

Phonon-mediated superconductivity in graphene by lithium deposition

Nature Physics 8, (2),pp 131-134 (2012)

TH-2012-13

PDF-File

Sandeep, S., Ghimire, M. P. and Rai, D. P., Shankar, A., Mohanty, A. K., Ernst, A., Deka, D., Rahman, A., Thapa, R. K.

Electronic and magnetic properties of NdVSb₃: A first principles study

Solid State Physics: Proceedings of the 56th DAE Solid State Symposium 2011, AIP Conference Proceedings 1447, pp 1153-1154 (Eds.) Mittal, R., Chauhan, A. K. and Mukhopadhyay, R.,AIP, Melville, USA (2012)

TH-2012-44

PDF-File

Sandratskii, L. M., Buczek, P.

Lifetimes and chirality of spin waves in antiferromagnetic and ferromagnetic FeRh from the perspective of time-dependent density functional theory

Physical Review B 85, (2),pp 020406(R)/1-4 (2012)

TH-2012-04

PDF-File

Sanna, A., Pittalis, S., Dewhurst, J. K., Monni, M., Sharma, S., Ummarino, G., Massidda, S., Gross, E. K. U.

Phononic self-energy effects and superconductivity in CaC₆

Physical Review B 85, (18),pp 184514/1-8 (2012)

TH-2012-23

PDF-File