Theory Department
Max Planck Institute of Microstructure Physics
Theory Department   >   Publications
1997    
1998    
1999    
2000    
2001    
2002    
2003    
2004    
2005    
2006    
2007    
2008    
2009    
2010    
2011    
2012    
2013    
2014    
2015    
2016    
2017    
2018    
2019    
2020    
2021    
2015
Agostini, F., Abedi, A., Suzuki, Y., Min, S. K., Maitra, N. T., Gross, E. K. U.

The exact forces on classical nuclei in non-adiabtic charge transfer

Journal of Chemical Physics 141, (8),pp 084303/1-17 (2015)


TH-2015-04
PDF-File

Agostini, F., Ciccotti, G., Savin, A., Vuilleumier, R.

Maximum probability domains for the analysis of the microscopic structure of liquids

Journal of Chemical Physics 142, (6),pp 06117/1-15 (2015)


TH-2015-20
PDF-File

Agostini, F., Min, S. K., Gross, E. K. U.

Semiclassical analysis of the electron-nuclear coupling in electronic non-adiabatic processes

Annalen der Physik 527, (9-10),pp 546-555 (2015)


TH-2015-28
PDF-File

Baldsiefen, T., Cangi, A., Gross, E. K. U.

Reduced-density-matrix-functional theory at finite temperature: Theoretical foundations

Physical Review A 92, (5),pp 052514/1-10 (2015)


TH-2015-51
PDF-File

Borisov, V. S., Ostanin, S., Achilles, S., Henk, J., Mertig, I.

Spin-dependent transport in a multiferroic tunnel junction: Theory for Co/PbTiO3/Co

Physical Review B 92, (7),pp 075137/1-9 (2015)


TH-2015-32
PDF-File

Borisov, V. S., Ostanin, S., Mertig, I.

Two-dimensional electron gas and its electric control at the interface between ferroelectric and antiferromagnetic insulator studied from first principles

Physical Chemistry Chemical Physics 17, (12),pp 12812-12825 (2015)


TH-2015-09
PDF-File

Cangi, A., Pribram-Jones, A.

Efficient formalism for warm dense matter simulations

Physical Review B 92, (16),pp 16113(R)/1-5 (2015)


TH-2015-47
PDF-File

Castro, A., Rubio, A., Gross, E. K. U.

Enhancing and controlling single-atom high-harmonic generation spectra: A time-dependent density-functional scheme

European Physical Journal B 88, (8),pp 191/1-9 (2015)


TH-2015-19
PDF-File

Dasa, T. R., Stepanyuk, V. S.

Direct surface charging and alkali-metal doping for tuning the interlayer magnetic order in planar nanostructures

Physical Review B 92, (7),pp 075412/1-10 (2015)


TH-2015-25
PDF-File

Elliott, P., Cangi, A., Pittalis, S., Gross, E. K. U., Burke, K.

Almost exact exchange at almost no computational cost in electronic structure

Physical Review A 92, (2),pp 022513/1-5 (2015)


TH-2015-33
PDF-File

Flores Livas, J. A., Sanna, A.

Superconductivity in intercalated group-IV honeycomb structures

Physical Review B 91, (5),pp 054508/1-6 (2015)


TH-2015-03
PDF-File

Frank, S., Jacob, D.

Orbital signatures of Fano-Kondo line shapes in STM adatom spectroscopy

Physical Review B 92, (23),pp 235127/1-10 (2015)


TH-2015-53
PDF-File

Fthenakis, Z. G., Lathiotakis, N. N.

Graphene allotropes under extreme uniaxial strain: An ab initio theoretical study

Physical Chemistry Chemical Physics 17, (16),pp 16418-16424 (2015)


TH-2015-22
PDF-File

Geilhufe, M., Achilles, S., Köbis, M. A., Arnold, M., Mertig, I., Hergert, W., Ernst, A.

Numerical solution of the relativistic singlesite scattering problem for the Coulomb and the Mathieu potential

Journal of Physics: Condensed Matter 27, (43),pp 435202/1-10 (2015)


TH-2015-38
PDF-File

Geilhufe, M., Nayak, S. K., Thomas, S., Däne, M., Tripathi, G., Entel, P., Hergert, W., Ernst, A.

Effect of hydrostatic pressure and uniaxial strain on the electronic structure of Pb1−xSnxTe

Physical Review B 92, (23),pp 235203/1-6 (2015)


TH-2015-52
PDF-File

Hapiuk, D., Marques, M A. L., Mélinon, P., Botti, S., Masenelli, B., Flores Livas, J. A.

Superconductivity in an expanded phase of ZnO: An ab initio study

New Journal of Physics 17, (4),pp 043034/1-8 (2015)


TH-2015-08
PDF-File

Hinsche, N. F., Hölzer, M., Ernst, A. and Mertig, I., Zahn, P.

Ab initio description of thermoelectric properties based on the Boltzmann theory

Thermoelectric Bi2Te3 Nanomaterialspp 187 - 221 (Eds.) Eibl, O., Nielsch, K., Peranio, N. and Völklein, F.,Wiley-VCH, Weinheim, Germany 2015


TH-2015-12
PDF-File

Hoffmann, M., Borek, S., Maznichenko, I. V., Ostanin, S., Fischer, G., Geilhufe, M., Hergert, W., Mertig, I., Ernst, A., Chassé, A.

Study of electronic and magnetic properties and related x-ray absorption spectroscopy of ultrathin Co films on BaTiO3

Journal of Physics: Condensed Matter 27, (42),pp 426003/1-9 (2015)


TH-2015-39
PDF-File

Hoffmann, M., Borisov, V. S., Ostanin, S., Mertig, I., Hergert, W., Ernst, A.

Magnetic properties of defect-free and oxygen-deficient cubic SrCoO3−δ

Physical Review B 92, (9),pp 094427/1-9 (2015)


TH-2015-35
PDF-File

Jacob, D.

Towards a full ab initio theory of strong electronic correlations in nanoscale devices

Journal of Physics: Condensed Matter 27, (24),pp 245606/1-17 (2015)


TH-2015-11
PDF-File

Jacobson, P., Herden, T., Muenks, M., Laskin, G., Brovko, O. O., Stepanyuk, V. S., Ternes, M., Kern, K.

Quantum engineering of spin and anisotropy in magnetic molecular junctions

Nature Communications 6, (10),pp 8536/1-6 (2015)


TH-2015-40
PDF-File

Karan, S., Jacob, D., Karolak, M., Hamann, C., Wang, Y., Weismann, A., Lichtenstein, A. I., Berndt, R.

Shifting the voltage drop in electron transport through a single molecule

Physical Review Letters 115, (1),pp 016802/1-5 (2015)


TH-2015-15
PDF-File

Klier, N., Shallcross, S., Sharma, S., Pankratov, O.

Ruderman-Kittel-Kasuya-Yosida interaction at finite temperature: Graphene and bilayer graphene

Physical Review B 92, (20),pp 205414 (2015)


TH-2015-44
PDF-File

Krieger, K., Dewhurst, J. K., Elliott, P., Sharma, S., Gross, E. K. U.

Laser-induced demagnetization at ultrashort time scales: Predictions of TDDFT

Journal of Chemical Theory and Computation 11, (10),pp 4870-4874 (2015)


TH-2015-42
PDF-File

Linscheid, A., Sanna, A., Essenberger, F., Gross, E. K. U.

Ab initio theory of superconductivity in a magnetic field. I. Spin density functional theory for superconductors and Eliashberg equations

Physical Review B 92, (2),pp 024505/1-19 (2015)


TH-2015-16
PDF-File

Linscheid, A., Sanna, A., Floris, A., Gross, E. K. U.

First-principles calculation of the real-space order parameter and condensation energy density in phonon-mediated superconductors

Physical Review Letters 115, (9),pp 097002/1-5 (2015)


TH-2015-31
PDF-File

Linscheid, A., Sanna, A., Gross, E. K. U.

Ab initio theory of superconductivity in a magnetic field. II. Numerical solution

Physical Review B 92, (2),pp 024506/1-15 (2015)


TH-2015-17
PDF-File

Lorite, C., Zandalazini, C., Esquinazi, P., Spemann, D., Friedländer, S., Pöppl, A., Michalsky, T., Grundmann, M., Vogt, J., Meijer, J., Heluani, S. P., Ohldag, H., Adeagbo, W. A., Nayak, S. K., Hergert, W., Ernst, A., Hoffmann, M.

Study of the negative magneto-resistance of single proton-implanted lithium-doped ZnO microwires

Journal of Physics: Condensed Matter 27, (25),pp 256002/1-6 (2015)


TH-2015-13
PDF-File

Lorite, I., Straube, B., Ohldag, H., Kumar, P., Villafuerte, M., Esquinazi, P., Rodriguez Torres, C.E., Perez de Heluani, S., Antonov, V. N., Bekenov, L. V., Ernst, A., Hoffmann, M., Nayak, S. K., Adeagbo, W.A., Fischer, G., Hergert, W.

Advances in methods to obtain and characterise room temperature magnetic ZnO

Applied Physics Letters 106, (8),pp 082406/1-5 (2015)


TH-2015-05
PDF-File

Min, S.-K., Agostini, F., Gross, E. K. U.

Coupled-trajectory quantum-classical approach to electronic decoherence in nonadiabatic processes

Physical Review Letters 115, (7),pp 073001/1-5 (2015)


TH-2015-26
PDF-File

Polyakov, A., Meyerheim, H. L., Crozier, E. D., Gordon, R. A., Mohseni, K., Roy, S., Ernst, A., Garcia Vergniory, M., Zubizarreta Iriarte, X., Otrokov, M. M., Chulkov, E. V., Kirschner, J.

Surface alloying and iron selenide formation in Fe/Bi2Se3(0001) observed by x-ray absorption fine structure experiments

Physical Review B 92, (4),pp 045423/1-8 (2015)


TH-2015-18
PDF-File

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

Tuning an atomic switch on a surface with electric and magnetic fields

Journal of Physical Chemistry Letters 6, (18),pp 3698-3701 (2015)


TH-2015-34
PDF-File

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

Long-living terahertz magnons in ultrathin metallic ferromagnets

Nature Communications 6, pp 6126/1-8 (2015)


TH-2015-01
PDF-File

Quindeau, A., Borisov, V. S., Fina, I., Ostanin, S., Pippel, E., Mertig, I., Hesse, D., Alexe, M.

Origin of tunnel electroresistance effect in PbTiO3-based multiferroic tunnel junctions

Physical Review B 92, (3),pp 035130/1-7 (2015)


TH-2015-27
PDF-File

Romero Castro, A. H., Gross, E. K. U., Verstraete, M. J., Hellman, O.

Thermal conductivity in PbTe from first principles

Physical Review B 91, (21),pp 214310/1-7 (2015)


TH-2015-14
PDF-File

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

Effects of interatomic coupling on magnetic anisotropy and order of spins on metallic surfaces

Journal of Physical Chemistry C 119, (46),pp 26237-26241 (2015)


TH-2015-45
PDF-File

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

Visualizing non-abrupt transition of quantum well states at stepped silver surfaces

Scientific Reports 5, pp 12847/1-8 (2015)


TH-2015-24
PDF-File

Sandratskii, L. M.

Correlated oscillations of the magnetic anisotropy energy and orbital moment anisotropy in thin films: The role of quantum well states

Physical Review B 92, (13),pp 134414/1-14 (2015)


TH-2015-46
PDF-File

Schackert, M., Märkl, T., Jandke, J., Hölzer, M., Ostanin, S., Gross, E. K. U., Ernst, A., Wulfhekel, W.

Local measurement of the Eliashberg function of Pb islands: Enhancement of electron-phonon coupling by quantum well states

Physical Review Letters 114, (4),pp 047002/1-5 (2015)


TH-2015-02
PDF-File

Scherrer, A., Agostini, F., Sebastiani, D., Gross, E. K. U., Vuilleumier, R.

Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function

Journal of Chemical Physics 143, (7),pp 074106/1-12 (2015)


TH-2015-29
PDF-File

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

Excitons in organics using time-dependent density functional theory: PPV, pentacene, and picene

Journal of Chemical Theory and Computation 11, (4),pp 1710-1714 (2015)


TH-2015-07
PDF-File

Shinohara, Y., Sharma, S., Dewhurst, J. K., Shallcross, S., Lathiotakis, N. N., Gross, E. K. U.

Doping induced metal-insulator phase transition in NiO-a reduced density matrix functional theory perspective

New Journal of Physics 17, (9),pp 093038/1-6 (2015)


TH-2015-37
PDF-File

Shinohara, Y., Sharma, S., Shallcross, S., Lathiotakis, N. N., Gross, E. K. U.

Spectrum for nonmagnetic Mott insulators from power functional within reduced density matrix functional theory

Journal of Chemical Theory and Computation 11, (10),pp 4895-4899 (2015)


TH-2015-49
PDF-File

Shokri, R., Meyerheim, H. L., Roy, S., Mohseni, K., Ernst, A., Otrokov, M. M., Chulkov, E. V., Kirschner, J.

Atomic and electronic structure of bismuth-bilayer-terminated Bi2Se3(0001) prepared by atomic hydrogen etching

Physical Review B 91, (20),pp 205430/1-7 (2015)


TH-2015-10
PDF-File

Suzuki, Y., Abedi Khaledi, A., Maitra, N. T., Gross, E. K.U.

Laser-induced electron localization in H+2: Mixed quantum-classical dynamics based on the exact time-dependent potential energy surface

Physical Chemistry Chemical Physics 17, (43),pp 29271-29280 (2015)


TH-2015-48
PDF-File

Tandetzky, F., Dewhurst, J. K., Sharma, S., Gross, E. K. U.

Multiplicity of solutions to GW-type approximations

Physical Review B 92, (11),pp 115125/1-7 (2015)


TH-2015-36
PDF-File

Tao, K., Guo, Q., Jena, P., Xue, D., Stepanyuk, V. S.

Tuning magnetic properties of antiferromagnetic chains by exchange interactions: Ab initio studies

Physical Chemistry Chemical Physics 17, (39),pp 26302-26306 (2015)


TH-2015-41
PDF-File

Theophilou, I., Lathiotakis, N. N., Gidopoulos, N. I., Rubio, A., Helbig, N.

Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?

Journal of Chemical Physics 143, (5),pp 054106/1-7 (2015)


TH-2015-23
PDF-File

Theophilou, I., Lathiotakis, N. N., Marques, M. A. L., Helbig, N.

Generalized Pauli constraints in reduced density matrix functional theory

Journal of Chemical Physics 142, (15),pp 154108/1-7 (2015)


TH-2015-21
PDF-File

Wortelen, H., Mirhosseini, H., Miyamato, K., Schmidt, A. B., Henk, J., Donath, M.

Tuning the spin signal from a highly symmetric unpolarized electronic state

Physical Review B 91, (11),pp 115420/1-5 (2015)


TH-2015-06
PDF-File

Wortelen, H., Miyamoto, K., Mirhosseini, H., Okuda, T., Kimura, A., Thonig, D., Henk, J., Donath, M.

Spin-orbit influence on dz2-type surface state at Ta(110)

Physical Review B 92, (16),pp 161408(R)/1-5 (2015)


TH-2015-30
PDF-File

Copyright © 2010 Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V., München, All Rights Reserved
created by MPI für Mikrostrukturphysik | Jobs | Research School | University of Halle | Halle (Saale) | MPG | Impressum