Publications complete


EUSpec publications 2017
Two-step phase transition in SnSe and the origins of its high power factor from first principles
A. Dewandre, O. Hellman, S. Bhattacharya, A. H. Romero, G. K. H. Madsen and M. J. Verstraete
Phys. Rev. Lett. accepted (2017).
Magneto-optical reflection spectroscopy on graphene/Co in the soft x-ray range
H.-C. Mertins, C. Jansing, M. Gilbert, M. Krivenkov, J. Sanchez-Barriga, A. Varykhalov, O. Rader, H. Wahab, H. Timmers, A. Gaupp, M. Tesch, A. Sokolov, D. Legut and P. M. Oppeneer
J. Phys. Chem. Sol. accepted (2017).
Dispersion and damping of the interband π plasmon in graphene grown on Cu(111) foils
A. Politano, I. Radović, D. Borka, Z. L. Mišković, H. K. Yu, D. Farías and D. Chiarello
Carbon 114, 70 (2017).
EUSpec publications 2016
Fermi Surface Manipulation by External Magnetic Field Demonstrated for a Prototypical Ferromagnet
E. Mlyńczak, M. Eschbach, S. Borek, J. Minár, J. Braun, I. Aguilera, G. Bihlmayer, S. Döring, M. Gehlmann, P. Gospodarič, S. Suga, L. Plucinski, S. Blügel, H. Ebert and C. M. Schneider
Phys. Rev. X 6, 041048 (2016).
Disentangling bulk and surface Rashba effects in ferroelectric α-GeTe
J. Krempasky, H. Volfová, S. Muff, N. Pilet, G. Landolt, M. Radović, M. Shi, D. Kriegner, V. Holý, J. Braun, H. Ebert, F. Bisti, V. A. Rogalev, V. N. Strocov, G. Springholz, J. Minár and J. H. Dil
Phys. Rev. B 94, 205111 (2016).
Ultrafast reflectivity dynamics of highly excited Si surfaces below the melting transition
R. Gunnella, G. Zgrablic, E. Giangrisostomi, F. D'Amico, E. Principi, C. Masciovecchio, A. Di Cicco and F. Parmigiani
Phys. Rev. B 94, 155427 (2016).
Magnetocrystalline anisotropy of FePt: A detailed view
S. A. Khan, P. Blaha, H. Ebert, J. Minár and O. Šipr
Phys. Rev. B 94, 144436 (2016).
Nickel: The time-reversal symmetry conserving partner of iron on a chalcogenide topological insulator
M. Vondracek, L. Cornils, J. Minár, J. Warmuth, M. Michiardi, C. Piamonteze, L. Barreto, J. A. Miwa, M. Bianchi, P. Hofmann, L. Zhou, A. Kamlapure, A. A. Khajetoorians, R. Wiesendanger, J.-L. Mi, B.-B. Iversen, S. Mankovsky, S. Borek, H. Ebert, M. Schüler, T. Wehling, J. Wiebe and J. Honolka
Phys. Rev. B 94, 161114 (2016).
Confined linear carbon chains as a route to bulk carbyne
L. Shi, P. Rohringer, K. Suenaga, Y. Niimi, J. Kotakoski, J. C. Meyer, H. Peterlik, M. Wanko, S. Cahangirov, A. Rubio, Z. J. Lapin, L. Novotny, P. Ayala and T. Pichler
Nature Materials 15, 634 (2016).
On the possibility of using X-ray Compton scattering to study magnetoelectrical properties of crystals
S. P. Collins, D. Laundy, T. Connolley, G. van der Laan, F. Fabrizi, O. Janssen, M. J. Cooper, H. Ebert and S. Mankovsky
Acta Cryst. A 72, 197 (2016).
Local electron-electron interaction strength in ferromagnetic nickel determined by spin-polarized positron annihilation
H. Ceeh, J. A. Weber, P. Böni, M. Leitner, D. Benea, L. Chioncel, H. Ebert, J. Minár, D. Vollhardt and C. Hugenschmidt
Scientific Reports 6, 20898 (2016).
Spilling of electronic states in Pb quantum wells
M. Jalochowski, K. Palotás and M. Krawiec
Phys. Rev. B 93, 035437 (2016).
Negative plasmon dispersion in 2H-NbS2 beyond the charge-density-wave interpretation
P. Cudazzo, E. Müller, C. Habenicht, M. Gatti, H. Berger, M. Knupfer, A. Rubio and S. Huotari
New Journal of Physics 18, 103050 (2016).
Exact maps in density functional theory for lattice models
T. Dimitrov, H. Appel, J. I. Fuks and A. Rubio
New Journal of Physics 18, 083004 (2016).
Ab initio calculations of X-ray magnetic circular dichroism spectra within the projector augmented wave method: An implementation into the {VASP} code
A. Dixit and M. Alouani
Comp. Phys. Commun. 207, 136 (2016).
Spectromicroscopy of C60 and azafullerene C59N: Identifying surface adsorbed water
D. Erbahar, T. Susi, X. Rocquefelte, C. Bittencourt, M. Scardamaglia, P. Blaha, P. Guttmann, G. Rotas, N. Tagmatarchis, X. Zhu, A. P. Hitchcock and C. P. Ewels
Scientific Reports 6, 35605 (2016).
Recent developments in the {ABINIT} software package
X. Gonze, F. Jollet, F. A. Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Côté, F. Dahm, F. D. Pieve, M. Delaveau, M. D. Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D. Hamann, L. He, G. Jomard, J. L. Janssen, S. L. Roux, A. Levitt, A. Lherbier, F. Liu, I. Lukacevic, A. Martin, C. Martins, M. Oliveira, S. Poncé, Y. Pouillon, T. Rangel, G.-M. Rignanese, A. Romero, B. Rousseau, O. Rubel, A. Shukri, M. Stankovski, M. Torrent, M. V. Setten, B. V. Troeye, M. Verstraete, D. Waroquiers, J. Wiktor, B. Xu, A. Zhou and J. Zwanziger
Comp. Phys. Commun. 205, 106 (2016).
New Graphical User Interface for EXAFS analysis with the GNXAS suite of programs
K. Hatada, F. Iesari, L. Properzi, M. Minicucci and A. di Cicco
J. Phys.: Conf. Ser. 712, 012002 (2016).
Theoretical and Experimental Study on the Optoelectronic Properties of Nb3O7(OH) and Nb2O5 Photoelectrodes
W. Khan, S. B. Betzler, O. Šipr, J. Ciston, P. Blaha, C. Scheu and J. Minár
J. Phys. Chem. C 120, 23329 (2016).
Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO)5 to Fe(CO)4EtOH
K. Kunnus, I. Josefsson, I. Rajkovic, S. Schreck, W. Quevedo, M. Beye, C. Weniger, S. Grübel, M. Scholz, D. Nordlund, W. Zhang, R. W. Hartsock, K. J. Gaffney, W. F. Schlotter, J. J. Turner, B. Kennedy, F. Hennies, F. M. F. de Groot, S. Techert, M. Odelius, P. Wernet and A. Föhlisch
Structural Dynamics 3, 043204 (2016).
The mechanical bond on carbon nanotubes: diameter-selective functionalization and effects on physical properties
E. Martinez-Perinan, A. de Juan, Y. Pouillon, C. Schierl, V. Strauss, N. Martin, A. Rubio, D. M. Guldi, E. Lorenzo and E. M. Perez
Nanoscale 8, 9254 (2016).
On the Exciton Coupling between Two Chlorophyll Pigments in the Absence of a Protein Environment: Intrinsic Effects Revealed by Theory and Experiment
B. F. Milne, C. Kjær, J. Houmøller, M. H. Stockett, Y. Toker, A. Rubio and S. B. Nielsen
Angewandte Chemie 128, 6356 (2016). ​​​​
Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory
R. H. Myhre, S. Coriani and H. Koch
Journal of Chemical Theory and Computation 12, 2633 (2016).
Structural, electronic and adsorption properties of Rh(111)/Mo(110) bimetallic catalyst: A {DFT} study
K. Palotás, I. Bakó and L. Bugyi
Appl. Surf. Sci. 389, 1094 (2016).
Interband plasmons in supported graphene on metal substrates: Theory and experiments
A. Politano, I. Radović, D. Borka, Z. L. Mišković and G. Chiarello
Carbon 96, 91 (2016).
Coupled Cluster Study of Photoionization and Photodetachment Cross Sections
B. N. C. Tenorio, M. A. C. Nascimento, S. Coriani and A. B. Rocha
Journal of Chemical Theory and Computation 12, 4440 (2016).
Stoner vs. Heisenberg: Ultrafast exchange reduction and magnon generation during laser-induced demagnetization structure
E. Turgut, D. Zusin, D. Legut, K. Carva, R. Knut, J. Shaw, C. Chen, Z. Tao, H. Nembach, T. J. Silva, S. Mathias, M. Aeschlimann, P. M. Oppeneer, H. C. Kapteyn, M. M. Murnane and P. Grychtol
Phys. Rev. B (2016).
ES2MS: An interface package for passing self-consistent charge density and potential from Electronic Structure codes To Multiple Scattering codes
J. Xu, C. R. Natoli, P. Krüger, K. Hayakawa, D. Sébilleau, L. Song and K. Hatada
Comp. Phys. Commun. 203, 331 (2016).
EUSpec publications 2015
Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution
P. Wernet, K. Kunnus, I. Josefsson, I. Rajkovic, W. Quevedo, M. Beye, S. Schreck, S. Grubel, M. Scholz, D. Nordlund, W. Zhang, R. W. Hartsock, W. F. Schlotter, J. J. Turner, B. Kennedy, F. Hennies, F. M. F. de Groot, K. J. Gaffney, S. Techert, M. Odelius and A. Föhlisch
Nature 520, 78 (2015).
Momentum-Resolved Spin Dynamics of Bulk and Surface Excited States in the Topological Insulator Bi2Se3
C. Cacho, A. Crepaldi, M. Battiato, J. Braun, F. Cilento, M. Zacchigna, M. C. Richter, O. Heckmann, E. Springate, Y. Liu, S. S. Dhesi, H. Berger, P. Bugnon, K. Held, M. Grioni, H. Ebert, K. Hricovini, J. Minár and F. Parmigiani
Phys. Rev. Lett. 114, 097401 (2015).
Modifying the Interlayer Interaction in Layered Materials with an Intense IR Laser
Y. Miyamoto, H. Zhang, T. Miyazaki and A. Rubio
Phys. Rev. Lett. 114, 116102 (2015).
Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine
G. Albareda, J. M. Bofill, I. Tavernelli, F. Huarte-Larrañaga, F. Illas and A. Rubio
J. Phys. Chem. Lett. 6, 1529 (2015).
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
X. Andrade, D. Strubbe, U. De Giovannini, A. H. Larsen, M. J. T. Oliveira, J. Alberdi-Rodriguez, A. Varas, I. Theophilou, N. Helbig, M. J. Verstraete, L. Stella, F. Nogueira, A. Aspuru-Guzik, A. Castro, M. A. L. Marques and A. Rubio
Phys. Chem. Chem. Phys. 17, 31371 (2015).
Anomalous d-like surface resonances on Mo(110) analyzed by time-of-flight momentum microscopy
S. Chernov, K. Medjanik, C. Tusche, D. Kutnyakhov, S. Nepijko, A. Oelsner, J. Braun, J. Minár, S. Borek, H. Ebert, H. Elmers, J. Kirschner and G. Schönhense
Ultramicroscopy 159, Part 3, 453 (2015).
Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework
S. Coriani and H. Koch
The Journal of Chemical Physics 143, 181103 (2015).
Exciton dispersion in molecular solids
P. Cudazzo, F. Sottile, A. Rubio and M. Gatti
J. Phys.: Cond. Mat. 27, 113204 (2015).
Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space
J. Flick, M. Ruggenthaler, H. Appel and A. Rubio
Proceedings of the National Academy of Sciences 112, 15285 (2015).
Insights into colour-tuning of chlorophyll optical response in green plants
J. Jornet-Somoza, J. Alberdi-Rodriguez, B. F. Milne, X. Andrade, M. A. L. Marques, F. Nogueira, M. J. T. Oliveira, J. J. P. Stewart and A. Rubio
Phys. Chem. Chem. Phys. 17, 26599 (2015).
The Soret absorption band of isolated chlorophyll a and b tagged with quaternary ammonium ions
M. H. Stockett, L. Musbat, C. Kjaer, J. Houmoller, Y. Toker, A. Rubio, B. F. Milne and S. Brondsted Nielsen
Phys. Chem. Chem. Phys. 17, 25793 (2015).
Comparing Quasiparticle H2O Level Alignment on Anatase and Rutile TiO2
H. Sun, D. J. Mowbray, A. Migani, J. Zhao, H. Petek and A. Rubio
ACS Catalysis 5, 4242 (2015).
Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?
I. Theophilou, N. N. Lathiotakis, N. I. Gidopoulos, A. Rubio and N. Helbig
J. Chem. Phys. 143, 054106 (2015).
Optical field terahertz amplitude modulation by graphene nanoribbons
H. Zhang, Y. Miyamoto, X. Cheng and A. Rubio
Nanoscale 7, 19012 (2015).