C02 Coupling between Structural and Electronic Excitations: an ab-initio Investigation

2024

Shohreh Rafiezadeh, Vijaya Begum-Hudde and Rossitza Pentcheva
Electronic and Optical Properties of the Fully and Partially Inverse CoFe₂O₄ Spinel from First Principles Calculations Including Many-Body Effects
Phys. Rev. B 109, 195172 (2024)
DOI: 10.1103/PhysRevB.109.195172

 

2023

Elaheh Shomali, Markus Ernst Gruner and Rossitza Pentcheva
Concerted Mechanism of Carrier Dynamics in Laser-Excited Fe_n/(MgO)_m(001) Heterostructures from Real-Time Time-Dependent DFT
Adv. Theory Simul. 7, 2300319 (2023)
DOI: 10.1002/adts.202300319

Vijaya Begum-Hudde, Tobias Lojewski, Nico Rothenbach, Benedikt Eggert, Andrea Eschenlohr, Katharina Ollefs, Markus Ernst Gruner and Rossitza Pentcheva
Nature of Excitons in the Ti L and O K Edges of X-Ray Absorption Spectra in Bulk SrTiO₃ from a Combined First Principles and Many-Body Theory Approach
Phys. Rev. Research 5, 013199 (2023)
DOI: 10.1103/PhysRevResearch.5.013199

Markus Heckschen, Yasin Beyazit, Elaheh Shomali, Florian Kühne, Jesumony Jayabalan, Ping Zhou, Detlef Diesing, Markus E. Gruner, Rossitza Pentcheva, Axel Lorke, Björn Sothmann and Uwe Bovensiepen
Spatio-Temporal Electron Propagation Dynamics in Au/Fe/MgO(001) in Nonequilibrium: Revealing Single Scattering Events and the Ballistic Limit
PRX Energy 2, 043009 (2023)
DOI: 10.1103/PRXEnergy.2.043009

 

2022

R. di Capua, M. Verma, M. Radovic, V.N. Strocov, C. Piamonteze, E.B. Guedes, N.C. Plumb, Yu Chen, M. D’Antuono, G.M. de Luca, E. Di Gennaro, D. Stornaiuolo, D. Preziosi, B. Jouault, F. Miletto Granozio, A. Sambri, R. Pentcheva, G. Ghiringhelli, M. Salluzzo and M. D'Antuono
Orbital Selective Switching of Ferromagnetism in an Oxide Quasi Two-Dimensional Electron Gas
npj Quantum Mater. 7, 41 (2022)
DOI: 10.1038/s41535-022-00448-4

Elaheh Shomali, Markus E. Gruner and Rossitza Pentcheva
Anisotropic Carrier Dynamics in a Laser-Excited Fe₁/(MgO)₃(001) Heterostructure from Real-Time Time-Dependent Density Functional Theory
Phys. Rev. B 105, 245103 (2022)
DOI: 10.1103/PhysRevB.105.245103

Tristan Heider, Timm Gerber, Okan Köksal, Markus Eschbach, Ewa Młyńczak, Patrick Lömker, Pika Gospodaric, Mathias Gehlmann, Moritz Plötzing, Rossitza Pentcheva, Lukasz Plucinski, Claus M. Schneider and Martina Müller
Temperature-Dependent Spin-Resolved Electronic Structure of EuO Thin Films
Phys. Rev. B 106, 054424 (2022)
DOI: 10.1103/PhysRevB.106.054424

 

2021

Okan Köksal and Rossitza Pentcheva
Chern Insulating Phases and Thermoelectric Properties of EuO/MgO(001) Superlattices
Phys. Rev. B 103, 045135 (2021)
DOI: 10.1103/PhysRevB.103.045135

Vijaya Begum, Markus Gruner, Christian Vorwerk, Claudia Draxl and Rossitza Pentcheva
Theoretical Description of Optical and X-ray Absorption Spectra of MgO Including Many-Body Effects
Phys. Rev. B 103, 195128 (2021)
DOI: 10.1103/PhysRevB.103.195128

R. di Capua, Manish Verma, M. Radovic, N. C. Plumb, J. H. Dil, Z. Ristic, E. B. Guedes, G. M. de Luca, D. Preziosi, Z. Wang, A. P. Weber, Rossitza Pentcheva and M. Salluzzo
A Two-Dimensional Electron Gas at the (001) Surface of Ferromagnetic EuTiO₃
Phys. Rev. Research 3, L042038 (2021)
DOI: 10.1103/PhysRevResearch.3.L042038

Nico Rothenbach, Markus Ernst Gruner, Katharina Ollefs, Carolin Schmitz-Antoniak, Soma Salamon, Ping Zhou, Renkai Li, Mianzhen Mo, Suji Park, Xiaohong Shen, Stephen P. Weathersby, Jun Yang, Xijie Wang, Ondrej Šipr, Hubert Ebert, Klaus Sokolowski-Tinten, Rossitza Pentcheva, Uwe Bovensiepen, Andrea Eschenlohr and Heiko Wende
Effect of Lattice Excitations on Transient Near-Edge X-Ray Absorption Spectroscopy
Phys. Rev. B 104, 144302 (2021)
DOI: 10.1103/PhysRevB.104.144302

Jiongyao Wu, Marcel Zöllner, Sebastian Esser, Vijaya Begum, Günther Prinz, Axel Lorke, Philipp Gegenwart and Rossitza Pentcheva
Electronic Reconstruction and Charge Transfer in Strained Sr₂CoIrO₆ Double Perovskite
Phys. Rev. B 104, 205126 (2021)
DOI: 10.1103/PhysRevB.104.205126

 

2020

Benedikt Eggert, Markus E. Gruner, Katharina Ollefs, Ellen Schuster, Nico Rothenbach, Michael Y. Hu, Jiyong Zhao, Thomas S Toellner, Wolfgang Sturhahn, Rossitzza Pentcheva, Beatriz Roldan Cuenya, Esen E. Alp, Heiko Wende and Werner Keune
Interface-Related Magnetic and Vibrational Properties in Fe/MgO Heterostructures from Nuclear Resonant Spectroscopy and First-Principles Calculations
Phys. Rev. Materials 4, 044402 (2020)
DOI: 10.1103/PhysRevMaterials.4.044402

 

2019

Markus Ernst Gruner and Rossitza Pentcheva
Dynamics of Optical Excitations in a Fe/MgO(001) Heterostructure from Time-dependent Density Functional Theory
Phys. Rev. B 99, 195104 (2019)
DOI: 10.1103/PhysRevB.99.195104

Vijaya Begum, Markus Ernst Gruner and Rossitza Pentcheva
Role of the Exchange-Correlation Functional on the Structural, Electronic, and Optical Properties of Cubic and Tetragonal SrTiO₃ Including Many-Body Effects
Phys. Rev. Materials 3, 065004 (2019)
DOI: 10.1103/PhysRevMaterials.3.065004

Nico Rothenbach, Markus Ernst Gruner, Katharina Ollefs, Carolin Schmitz-Antoniak, Soma Salamon, Ping Zhou, R. Li, M. Mo, S. Park, X. Shen, S. Weathersby, J. Yang, X. J. Wang, Rossitza Pentcheva, Heiko Wende, Uwe Bovensiepen, Klaus Sokolowski-Tinten and Andrea Eschenlohr
Microscopic Non-Equilibrium Energy Transfer Dynamics in a Photoexcited Metal/Insulator Heterostructure
Phys. Rev. B 100, 174301 (2019)
DOI: 10.1103/PhysRevB.100.174301

Petar Yordanov, W. Sigle, P. Kaya, Markus Ernst Gruner, Rossitza Pentcheva, B. Keimer and H.-U. Habermeier
Large Thermopower Anisotropy in PdCoO₂ Thin Films
Phys. Rev. Mat. 3, 085403 (2019)
DOI: 10.1103/PhysRevMaterials.3.085403