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ICAMS
Ruhr-Universität Bochum
ZGH 01-113
Universitätsstr 150
44801 Bochum
Tel.: +49 175 4863478
E-Mail: anna.gruenebohm@rub.de
Competences
Molecular Dynamics;
Density-Functional theory
Magneto- and electrocaloric effects
Ferroic materials
Composites
Functional (piezoelectric, dielectric, caloric) responses
- S. Kunzmann, T. Hammerschmidt, G. Schierning, A. Grünebohm
Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substituted Nb. Physical Review Materials, 8, 033603, (2024) - R. Khachaturyan, Y. Yang, S. Teng, B. Udofia, et al.
Microscopic insights on field induced switching and domain wall motion in orthorhombic ferroelectrics. Physical Review Materials, 8, 024403, (2024) - L. Huo, R. Schiedung, H. Li, G. Wang, et al.
Multi-phase field modeling and simulation of magnetically driven grain boundary migration in SmCo polycrystals. Journal of Physics D: Applied Physics, 56, 465003, (2023) - M. Moaddeli, M. Kanani, A. Grünebohm
Electronic and structural properties of mixed-cation hybrid perovskites studied using an efficient spin–orbit included DFT-1/2 approach. Physical Chemistry Chemical Physics, 25, 25511–25525, (2023) - A. Grünebohm, A. Hütten, A. E. Böhmer, J. Frenzel, et al.
A unifying perspective of common motifs that occur across disparate classes of materials harboring displacive phase transitions. Advanced Energy Materials, tbc, 2300754, (2023) - A. Grünebohm, S. Teng, M. Marathe
Influence of domain walls and defects on the electrocaloric effect. Journal of Physics: Energy, 5, 034010, (2023) - A. Klomp, R. Khachaturyan, T. Wallis, K. Albe, A. Grünebohm
Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling. Physical Review Materials, 6, 104411, (2022) - A. Dimou, P. Hirel, A. Grünebohm
Pinning of domain walls by strontium layer in BaTiO3 perovskite: an atomic-scale study. Physical Review B, 106, 094104, (2022) - R. Khachaturyan, A. Dimou, A. Grünebohm
Domain wall acceleration by ultrafast field application: an ab initio‐based molecular dynamics study. Physica status solidi (RRL) – Rapid Research Letters, 16, 2200038, (2022) - A. Grünebohm, M. Marathe, R. Khachaturyan, R. Schiedung, et al.
Interplay of domain structure and phase transitions: theory, experiment and functionality. Journal of Physics: Condensed Matter, 34, 073002, (2022) - M. Schröter, H. C. Herper, A. Grünebohm
Tuning the magnetic phase diagram of Ni-Mn-Ga by Cr and Co substitution. Journal of Physics D: Applied Physics, 55, 025002, (2022) - A. Grünebohm, M. Marathe
Impact of domains on the orthorhombic-tetragonal transition of BaTiO3: an ab initio study. Physical Review Materials, 4, 114417, (2020) - Y. A. Genenko, R. Khachaturyan, I. S. Vorotiahin, J. Schultheiß, et al.
Multistep stochastic mechanism of polarization reversal in rhombohedral ferroelectrics. Physical Review B, 102, 064107, (2020) - A. S. Everhardt, T. Denneulin, A. Grünebohm, Y.-T. Shao, et al.
Temperature-independent giant dielectric response in transitional BaTiO3 thin films. Applied Physics Reviews, 7, 011402, (2020) - H. C. Herper, A. Grünebohm
Tuning the magnetic anisotropy of NiPtMnGa by substitution and epitaxial strain. IEEE Transactions on Magnetics, 55, 2100804, (2019) - Y.-B. Ma, B.-X. Xu, K. Albe, A. Grünebohm
Tailoring the electrocaloric effect by internal bias fields and field protocols. Physical Review Applied, 10, 024048, (2018) - A. Grünebohm, Y.-B. Ma, M. Marathe, B.-X. Xu, et al.
Origins of the inverse electrocaloric effect. Energy Technology, 6, 1491-1511, (2018) - M. Marathe, C. Ederer, A. Grünebohm
The impact of hysteresis on the electrocaloric effect at first-order phase transitions. Physical Status Solidi (B), 255, 1700308, (2017) - M. Marathe, D. Renggli, M. Sanlialp, M. O. Karabasov, et al.
Electrocaloric effect in BaTiO3 at all three ferroelectric transitions: Anisotropy and inverse caloric effects. Physical Review B, 96, 014102, (2017) - T. Nishimatsu, A. Grünebohm, U. V. Waghmare, M. Kubo
Molecular dynamics simulations of chemically disordered ferroelectric (Ba,Sr)TiO3 with a semi-empirical effective. Journal of the Physical Society of Japan, 85, 114714, (2016) - A. Grünebohm, H. C. Herper, P. Entel
On the rich magnetic phase diagram of (Ni, Co)-Mn-Sn Heusler alloys. Journal of Physics D: Applied Physics, 49, 395001, (2016) - A. Grünebohm, Y.-B. Ma, K.-C. Meyer, K. Albe, B.-X. Xu
Positive and negative electrocaloric effect in BaTiO3 in the presence of defect dipoles. Physical Review B - Condensed Matter and Materials Physics, 94, 094113, (2016) - A. Grünebohm, M. Marathe, C. Ederer
Tuning the caloric response of BaTiO3 by tensile epitaxial strain. EPL, 115, 47002, (2016) - A. Grünebohm, T. Nishimatsu
Influence of defects on ferroelectric and electrocaloric properties of BaTiO3. Physical Review B - Condensed Matter and Materials Physics, 93, 134101, (2016) - A. Grünebohm, M. Marathe, T. Nishimatsu, P. Entel, C. Ederer
First-principles-based calculation of the electrocaloric effect in BaTiO3: A comparison of direct and indirect methods. Physical Review B - Condensed Matter and Materials Physics, 93, 054110, (2016) - P. Entel, V. V. Sokolovskiy, V. D. Buchelnikov, M. Ogura, et al.
The metamagnetic behavior and giant inverse magnetocaloric effect in Ni-Co-Mn-(Ga, In, Sn) Heusler alloys. Journal of Magnetism and Magnetic Materials, 385, 193-197, (2015) - P. Entel, M. E. Gruner, M. Ogura, V. V. Sokolovskiy, et al.
Large magnetocaloric effects in magnetic intermetallics: First-principles and Monte Carlo studies. MATEC Web of Conferences, 33, 02001, (2015) - A. Grünebohm, M. Marathe, C. Ederer
Ab initio phase diagram of BaTiO3 under epitaxial strain revisited. Applied Physics Letters, 107, 102901, (2015) - V. V. Sokolovskiy, V. D. Buchelnikov, M. A. Zagrebin, A. Grünebohm, P. Entel
Predictions of a large magnetocaloric effect in Co- and Cr-substituted Heusler alloys using first-principles and Monte Carlo approaches. Physics Procedia, 75, 1381-1388, (2015) - D. Comtesse, A. Hucht, M. E. Gruner, A. Maslovskaya, et al.
Optimizing the magnetocaloric effect in Ni-Mn-Sn by substitution: A first-principles study. IEEE Transactions on Magnetics, 50, 2506004, (2014) - V. Sokolovskiy, A. Grünebohm, V. Buchelnikov, P. Entel
Ab initio and Monte Carlo approaches for the magnetocaloric effect in Co- and in-doped Ni-Mn-Ga Heusler alloys. Entropy, 16, 4992-5019, (2014) - D. Comtesse, M. E. Gruner, M. Ogura, V. V. Sokolovskiy, et al.
First-principles calculation of the instability leading to giant inverse magnetocaloric effects. Physical Review B - Condensed Matter and Materials Physics, 89, 184403, (2014) - A. Grünebohm, C. Ederer, P. Entel
Reply to Comment on First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2. Physical Review B - Condensed Matter and Materials Physics, 88, 136102, (2013) - A. Grünebohm, P. Entel, H. C. Herper
Ab initio study of the electronic and magnetic structure of the TiO2 rutile (110)/Fe interface. Physical Review B, 88, 155401, (2013) - A. Grünebohm, P. Entel, C. Ederer
First-principles investigation of incipient ferroelectric trends of rutile TiO2 in bulk and at the (110) surface. Physical Review B, 87, 054110, (2013) - A. Grünebohm, A. Hucht, R. Meyer, D. Comtesse, P. Entel
Simulation of cluster sintering, dipolar chain formation, and ferroelectric nanoparticulate systems. NanoScience and Technology, 79, 139-159, (2012) - A. Grünebohm, M. Siewert, C. Ederer, P. Entel
First-principles study of the influence of (110) strain on the ferroelectric trends of TiO2. Ferroelectrics, 429, 31-42, (2012) - A. Grünebohm
An ab initio study on multicomponent polar oxide based systems in combination with ferromagnetic metals. PhD Thesis, Universität Duisburg-Essen, (2012) - A. Grünebohm, C. Ederer, P. Entel
First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2. Physical Review B, 84, 132105, (2011) - A. Grünebohm, M. Siewert, H. C. Herper, M. E. Gruner, P. Entel
A comparative study of (Fe, Fe3Si)/GaAs and Heusler/MgO for spintronics applications. Journal of Physics: Conference Series, 200, 072038, (2010)
- 25.07.2024
Anna Grünebohm
Defects in ferroelectric oxides revisited invited
The 20th International Conference on Diffusion in Solids and Liquids DSL 2024, Barcelona, Spain - 02.05.2024
Anna Grünebohm
Defect dipoles in ferroelectrics - microscopic insights from ab initio based simulations
Fundamental Physics of Ferroelectrics, Washington DC, USA - 24.11.2023
Anna Grünebohm
Domain wall dynamcis in BaTiO3 revisited invited
Theory seminar, University of Duisburg-Essen, Germany - 14.06.2023
Anna Grünebohm
Domain wall dynamcis in BaTiO3 revisited invited
Ecole Central Lyon, Physique de la mati, Lyon, France - 31.05.2023
Anna Grünebohm, Aris Dimou, Ruben Khachaturyan, Sheng-Han Teng, et al.
Interplay of domain structure, phase transitions and functional responses in ferroelectric (Ba,Sr)TiO3 invited
Symposium: Materials for energy conversion systems: fundamentals, designs, and applications at the EMRS Fall Meeting, Strasbourg, France - 09.05.2023
Anna Grünebohm
Atomistische Simulationen zu ferroelektrischen Materialien invited
Forum Produktion, Österreichische Forschungsförderungsgesellschaft, Steyer, Austria - 23.04.2022
Anna Grünebohm
Domain wall dynamics in BaTiO3 revisited invited
Ferroelectric Domains and Domain Walls, The Northern Lights Edition, Hurtigruten, Norway - 18.04.2023
Anna Grünebohm
Interplay of ferroelectric phase transitions domain structures and functional responses invited
784. WE-Heraeus-Seminar, Physikzentrum Bad Honnef, Germany - 17.04.2023
Lan-Tien Hsu, Anna Grünebohm, Frank Wendler
Field-direction-dependency of the electrocaloric effect
784. WE-Heraeus-Seminar, Physikzentrum Bad Honnef, Germany - 28.03.2023
Sheng-Han Teng, Aris Dimou, Anna Grünebohm
Impact of defect dipoles on ferroelectric domain-walls motion
DPG Meeting of the Condensed Matter Section 2023, Universität Dresden, Germany - 27.03.2023
Susanne Kunzmann, Thomas Hammerschmidt, Gabi Schierning, Anna Grünebohm
Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substitiuted Nb
DPG Spring Meeting of the Condensed Matter Section 2023, TU Dresden, Germany - 07.02.2023
Anna Grünebohm, Aris Dimou, Ruben Khachaturyan, Sheng-Han Teng, Pierre Hirel
Multistep polarization switching on orthorhombic domain walls: a molecular dynamic study
Fundamental Physics of Ferroelectrics, Colarado School of Mines, US - 14.11.2022
Anna Grünebohm
Interplay of ferroelectric domain walls, phase transitions and functional responses invited
MaWi colloqium, TU Darmstadt, Germany - 20.10.2022
Anna Grünebohm
New concepts for cooling: Origins of the inverse electrocaloric effect invited
Kolloquium des Internationalen Graduiertenkollegs Energy Conversion Systems (IGK 2495), FAU Erlangen, Germany - 20.10.2022
Anna Grünebohm
Origins of the inverse electrocaloric effect invited
Lecture series of the Graduiertenkolleg IGK 2495, FAU Erlangen-Nürnberg, Germany - 29.09.2022
Anna Grünebohm
Double hysteresis loops in Pb-fre ferroelectrics by microstructure design invited
Materials Science and Engineering (MSE) Congress 2022, Darmstadt, Germany - 27.09.2022
Sheng-Han Teng, Chinwendu Anabaraonye, Lan-Tien Hsu, Madhura Marathe, Anna Grünebohm
Impact of defects and microstructure on the ferroelectric phase diagram: ab initio based molecular dynamics studies
Materials Science and Engineering (MSE) Congress 2022, Darmstadt, Germany - 14.09.2022
Anna Grünebohm
Quasi-martensitic transitions in polar perovskites invited
Electronic driving forces of martensitic phase transitions, Hamm, Germany - 13.09.2022
Anna Grünebohm
Optimizing the electrocaloric effect by ab initio based simulations: the role of microstructure invited
Calorics 2022, Cambridge UK - 12.09.2022
Anna Grünebohm
Optimizing the electrocaloric effect by ab initio based simulations: the role of microstructure invited
Calorics 2022 Conference, Cambridge, U.K. - 08.09.2022
Lan-Tien Hsu, Frank Wendler, Anna Grünebohm
The relation between electrocaloric effect and non-collinear electric fields: a coarse-grained case study of BaTiO3
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany - 07.09.2022
Aris Dimou, Pierre Hirel, Anna Grünebohm
Pinning of domain walls by strontium inclusions in BaTiO3
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany - 05.09.2022
Sheng-Han Teng, Anna Grünebohm
Impact of point defects on the ferroelectric phase diagram: a molecular dynamics study on the defect arrangements
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany - 19.12.2021
Anna Grünebohm
New concepts for cooling: origins of the inverse electrocaloric effect invited
Shiraz University, Iran, online event - 06.12.2021
Aris Dimou, Pierre Hirel, Anna Grünebohm
The effect of Sr on the mobility of 180°domain walls in BaTiO3
4th Young Material Researchers Day, Bochum, Germany - 22.11.2021
Anna Grünebohm
Hysteresis design of ferroelectric materials
3rd Materials Chain International Conference (MCIC) 2021: Materials Discovery and Processing for Energy, Bochum, Germany, online event - 16.11.2021
Anna Grünebohm
Interplay of domain structure, phase transitions and functional responses in ferroelectric BaTiO3 invited
Virtual Seminar Series "Time Man", Unversité de Lille, France, online event - 09.11.2021
Anna Grünebohm
Hysteresis design of ferroelectric materials invited
25th German Female Physicists’ Conference 2021, Universität Duisburg-Essen, online event - 27.09.2021
Anna Grünebohm
Interplay of domain structure and phase transitions in ferroelectric BaTiO3
DPG Meeting SKM21, online event - 17.02.2021
Anna Grünebohm
New concepts for cooling: origins of the inverse electrocaloric effect invited
Virtual Colloquium IFC, Universidad Nacional Autónoma de México, Mexico - 24.09.2020
Anna Grünebohm
Ab initio based optimization of functional ferroelectrics
Materials Science and Engineering Congress 2020 online conference, TU Darmstadt, Germany - 18.11.2019
Anna Grünebohm
New concepts for cooling: origins of the inverse electrocaloric effect invited
Physikalisches Kolloquium, Ruhr-Universität Bochum, Germany - 16.09.2019
Ruben Khachaturyan, Anna Grünebohm
Scalebridging simulation of functional composites
Materials Chain Early Career Researchers’ Forum, TU Dortmund, Germany - 16.07.2019
Anna Grünebohm, Madhura Marathe
Interplay of domain structure, phase transitions and functional responses
F²cπ² joint conference, Lausanne, Switzerland - 18.06.2019
Anna Grünebohm, Claude Ederer
Functional bubble domains in ferroelectric superlattices invited
International Workshop on Topological Structures in Ferroic Materials, Prague, Czech Republic
Professional Experience
Since 2023
Spokesperson of the association "Crystalline Solids and their Microstructure" of the German Physical Society (DPG)
2021
Co-optation at Faculty of Physics and Astronomy, Ruhr-Universität Bochum
2020
NRW-Innovationspreis Land NRW
2020
Appointed Jun.-Prof. for "Modelling and Simulation for Materials Design", Faculty of Mechanical Engineering, ICAMS, Ruhr-Universität Bochum
Since 2019
Leader of Emmy Noether Group "Scalebridging simulation of functional composites", ICAMS, Ruhr-Universität Bochum
2015-2019
PI "First-principles simulation of magnetocaloric and electrocaloric effects in nanostructured films"
2012-2018
SPP "Ferroic Cooling", Universität Duisburg-Essen
2008-2012
SFB 445 "Nanoparticles from the Gas Phase", Universität Duisburg-Essen
Education
2012. Ph.D., Physics, Universität Duisburg-Essen
2008. Dipl.-Phys., Physics, Universität Duisburg-Essen