Publications

Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, St., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, St., Deutsch, Th., Dewhurst, J. K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores Livas, J. A., Garrity, K. F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, St., Gonze, X., Granas, O., Gross, E. K. U., Gulans, A., Gygi, F., Hamann, D. R., Hasnip, P. J., Holzwarth, N. A. W., Iusa, D., Jochym, D. B., Jollet, F., Jones, D., Kresse, G., Koepernik, K., Kücükbenli, E., Kvashnin, Y. O., Locht, I. L. M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordström, L., Ozaki, T., Paulatto, L., Pickard, C. J., Poelmans, W., Probert, M. I. J., Refson, K., Richter, M., Rignanese, G.-M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, S., Sharma, S., Tavazza, F., Thunström, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M. J., Van Speybroeck, V., Wills, J. M., Yates, J. R., Zhang, G.-X., Cottenier, St.

Reproducibility in density functional theory calculations of solids

Science 351, (6280),pp aad3000/1-7 (2016)

TH-2016-11

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Liu, K., Barth, I.

Spin-polarized photoelectrons produced by strong-field ionization of randomly aligned nitric oxide

Journal of Modern Optics 64, (10-11),pp 987-994 (2016)

TH-2016-59

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Liu, K., Barth, I.

Nonadiabatic tunnel ionization of current-carrying orbitals of prealigned linear molecules in strong circularly polarized laser fields

Physical Review A 94, (4),pp 043402/1-8 (2016)

TH-2016-58

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Marmodoro, A., Ernst, A., Ostanin, S., Sandratskii, L. M., Trevisanutto, P. E., Lathiotakis, N. N., Staunton, J. B.

Short-range ordering effects on the electronic Bloch spectral function of real materials in the nonlocal coherent-potential approximation

Physical Review B 94, (22),pp 224205/1-12 (2016)

TH-2016-52

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Maznichenko, I. V., Ostanin, S., Bekenov, L. V., Antonov, V. N., Mertig, I., Ernst, A.

Impact of oxygen doping and oxidation state of iron on the electronic and magnetic properties of BaFeO_3−δ

Physical Review B 93, (2),pp 024411/1-9 (2016)

TH-2016-04

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Miyamoto, K., Wortelen, H., Mirhosseini, H., Okuda, T., Kimura, A., Iwasawa, H., Shimada, K., Henk, J., Donath, M.

Orbital-symmetry-selective spin characterization of Dirac-cone-like state on W(110)

Physical Review B 93, (16),pp 161403(R)/1-5 (2016)

TH-2016-09

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Motahari, S., Requist, R., Jacob, D.

Kondo physics of the Anderson impurity model by distributional exact diagonalization

Physical Review B 94, (23),pp 235133/1-10 (2016)

TH-2016-50

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Munoz, F., Garcia Vergniory, M., Rauch, T., Henk, J., Chulkov, E. V., Mertig, I., Botti, S., Marques, M. A. L., Romero Castro, A. H.

Topological crystalline insulator in a new Bi semiconducting phase

Scientific Reports 6, (21),pp 21790/1-9 (2016)

TH-2016-08

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Peixoto, T. R. F., Bentmann, H., Schreyeck, S., Winnerlein, M., Seibel, C., Maaß, H., Al-Baidhani, M., Treiber, K., Schatz, S., Grauer, S., Gould, C., Brunner, K., Ernst, A., Molenkamp, L. W., Reinert, F.

Impurity states in the magnetic topological insulator V:(Bi,Sb)₂Te₃

Physical Review B 94, (19),pp 195140/1-5 (2016)

TH-2016-44

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Ray, N., Fleischmann, M., Weckbecker, D., Sharma, S., Pankratov, O., Shallcross, S.

Electron-phonon scattering and in-plane electric conductivity in twisted bilayer graphene

Physical Review B 94, (24),pp 245403/1-16 (2016)

TH-2016-53

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Requist, R., Baruselli, P. P., Smogunov, A., Fabrizio, M., Modesti, S., Tosatti, E.

Metallic, magnetic and molecular nanocontacts

Nature Nanotechnology 11, (6),pp 499-508 (2016)

TH-2016-23

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Requist, R., Gross, E. K. U.

Exact factorization-based density functional theory of electrons and nuclei

Physical Review Letters 117, (19),pp 193001/1-6 (2016)

TH-2016-42

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Requist, R., Tandetzky, F., Gross, E. K. U.

Molecular geometric phase from the exact electron-nuclear factorization

Physical Review A 93, (4),pp 042108/1-12 (2016)

TH-2016-15

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Saloaro, M., Hoffmann, M., Adeagbo, W. A., Granroth, S., Deniz, H., Palonen, H., Huhtinen, H., Majumdar, S., Laukkanen, P., Hergert, W., Ernst, A., Paturi, P.

Toward versatile Sr₂FeMoO₆-based spintronics by exploiting nanoscale defects

ACS Applied Materials and Interfaces 8, (31),pp 20440-20447 (2016)

TH-2016-34

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Sandratskii, L. M.

Dzyaloshinskii-Morija interaction and local magnetic anisotropies in U₂Pd₂In: Ground state and metamagnetic transition

Physical Review B 94, (18),pp 184414/1-10 (2016)

TH-2016-54

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Sanna, A., Fedorov, A. V., Verbitskiy, N. I., Fink, J., Krellner, C., Petaccia, L., Chikina, A., Usacov, D. Yu., Grüneis, A., Profeta, G.

First-principles and angle-resolved photoemission study of lithium doped metallic black phosphorous

2D Materials 3, (2),pp 025031/1-6 (2016)

TH-2016-18

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Schild, A., Agostini, F., Gross, E. K. U.

Electronic flux density beyond the Born-Oppenheimer approximation

The Journal of Physical Chemistry A 120, (19),pp 3316-3325 (2016)

TH-2016-22

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Sharma, S., Dewhurst, J. K., Sanna, A., Gross, E. K. U.

Comment on "Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme"

Physical Review Letters 117, (15),pp 159701/1-1 (2016)

TH-2016-40

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Sheverdyaeva, P. M., Requist, R., Moras, P., Mahatha, S. K., Papagno, M., Ferrari, L., Tosatti, E., Carbone, C.

Energy-momentum mapping of d-derived Au(111) states in a thin film

Physical Review B 93, (3),pp 035113/1-7 (2016)

TH-2016-24

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Stagraczynski, S., Chotorlishvili, L., Dugaev, V. K., Jia, C.-L., Ernst, A., Komnik, A., Berakdar, J.

Topological insulator in a helicoidal magnetization field

Physical Review B 94, (17),pp 174436/1-10 (2016)

TH-2016-45

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Sukhov, A., Chotorlishvili, L., Ernst, A., Zubizarreta Iriarte, X., Ostanin, S., Mertig, I., Gross, E. K. U., Berakdar, J.

Swift thermal steering of domain walls in ferromagnetic MnBi stripes

Scientific Reports 6, (24),pp 24411/1-6 (2016)

TH-2016-10

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Takahashi, Y., Miyamachi, T., Ienaga, K., Kawamura, N., Ernst, A., Komori, F.

Orbital selectivity in scanning tunneling microscopy: Distance-dependent tunneling process observed in iron nitride

Physical Review Letters 116, (5),pp 056802/1-5 (2016)

TH-2016-07

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Tanveer, M., Ruiz Diaz, P., Pastor, G. M.

Electronic and magnetic properties of spiral spin-density-wave states in transition-metal chains

Physical Review B 94, (9),pp 094403/1-13 (2016)

TH-2016-37

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Tao, K., Polyakov, O. P., Stepanyuk, V. S.

Switching of antiferromagnetic chains with magnetic pulses

Physical Review B 93, (16),pp 161412(R)/1-5 (2016)

TH-2016-13

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Tao, K., Xue, D., Polyakov, O., Stepanyuk, V. S.

Single-spin manipulation by electric fields and adsorption of molecules

Physical Review B 94, (1),pp 014437/1-4 (2016)

TH-2016-28

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Thomas, S., Matyssek, C., Hergert, W., Arnold, M., Kiewidt, L., Karamehmedovic, M., Wriedt, Th.

Application of generalized Mie theory to EELS calculations as a tool for optimization of plasmonic structures

Plasmonics 11, (3),pp 865-874 (2016)

TH-2016-19

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Thonig, D., Rauch, T., Mirhosseini, H., Henk, J., Mertig, I., Wortelen, H., Engelkamp, B., Schmidt, A. B., Donath, M.

Existence of topological nontrivial surface states in strained transition metals: W, Ta, Mo and Nb

Physical Review B 94, (15),pp 155132/1-8 (2016)

TH-2016-41

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Tikkanen, J., Geilhufe, M., Frontzek, M., Hergert, W., Ernst, A., Paturi, P., Udby, L.

The low-temperature magnetostructure and magnetic field response of Pr_0.9Ca_0.1MnO₃: The roles of Pr spins and magnetic phase separation

Journal of Physics: Condensed Matter 28, (3),pp 036001/1-10 (2016)

TH-2016-03

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Uba, S., Bonda, A., Uba, L., Bekenov, L. V., Antonov, V. N., Ernst, A.

Electronic structure and magneto-optical Kerr effect spectra of ferromagnetic shape-memory Ni-Mn-Ga alloys: Experiment and density functional theory calculations

Physical Review B 94, (5),pp 054427/1-12 (2016)

TH-2016-35

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Usachov, D. Y., Fedorov, A. V., Vilkov, O. J., Petukhov, A. E., Rybkin, A. G., Ernst, A., Otrokov, M. M., Chulkov, E. V., Ogorodnikov, I. I., Kuznetsov, M. V., Yashina, L. V., Kataev, E. Y., Erofeevskaya, A. V., Voroshnin, V. Y., Adamchuk, V. K., Laubschat, C., Vyalikh, D. V.

Large-scale sublattice asymmetry in pure and boron-doped graphene

Nano Letters 16, (7),pp 4535 - 4543 (2016)

TH-2016-31

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Wang, Z., Garcia Vergniory, M., Kushawa, S., Hirschberger, M., Chulkov, E. V., Ernst, A., Ong, N. P., Cava, R. J., Bernevig, B. A.

Time-reversal-breaking Weyl fermions in magnetic Heusler alloys

Physical Review Letters 117, (23),pp 236401/1-6 (2016)

TH-2016-46

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Weckbecker, D., Shallcross, S., Fleischmann, M., Ray, N., Sharma, S., Pankratov, O.

Low-energy theory for the graphene twist bilayer

Physical Review B 93, (3),pp 035452/1-15 (2016)