Phase transitions of hybrid perovskites simulated by machine-learning force fields trained on the fly with Bayesian inference R Jinnouchi, J Lahnsteiner, F Karsai, G Kresse, M Bokdam
Physical review letters 122 (22), 225701, 2019
417 2019 Role of polar phonons in the photo excited state of metal halide perovskites M Bokdam, T Sander, A Stroppa, S Picozzi, DD Sarma, C Franchini, ...
Scientific reports 6 (1), 28618, 2016
304 2016 Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites A Stroppa, D Di Sante, P Barone, M Bokdam, G Kresse, C Franchini, ...
Nature communications 5 (1), 5900, 2014
287 2014 Electrostatic doping of graphene through ultrathin hexagonal boron nitride films M Bokdam, PA Khomyakov, G Brocks, Z Zhong, PJ Kelly
Nano letters 11 (11), 4631-4635, 2011
142 2011 Behavior of Methylammonium Dipoles in MAPbX3 (X = Br and I) S Govinda, BP Kore, M Bokdam, P Mahale, A Kumar, S Pal, ...
The journal of physical chemistry letters 8 (17), 4113-4121, 2017
137 2017 Schottky barriers at hexagonal boron nitride/metal interfaces: A first-principles study M Bokdam, G Brocks, MI Katsnelson, PJ Kelly
Physical Review B 90 (8), 085415, 2014
119 2014 Band gaps in incommensurable graphene on hexagonal boron nitride M Bokdam, T Amlaki, G Brocks, PJ Kelly
Physical Review B 89 (20), 201404, 2014
98 2014 Assessing density functionals using many body theory for hybrid perovskites M Bokdam, J Lahnsteiner, B Ramberger, T Schäfer, G Kresse
Physical review letters 119 (14), 145501, 2017
88 2017 Room-temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab initio molecular dynamics perspective J Lahnsteiner, G Kresse, A Kumar, DD Sarma, C Franchini, M Bokdam
Physical Review B 94 (21), 214114, 2016
77 2016 Dipole order in halide perovskites: polarization and Rashba band splittings S Hu, H Gao, Y Qi, Y Tao, Y Li, JR Reimers, M Bokdam, C Franchini, ...
The Journal of Physical Chemistry C 121 (41), 23045-23054, 2017
62 2017 Fermi level pinning by integer charge transfer at electrode-organic semiconductor interfaces M Bokdam, D Çakır, G Brocks
Applied physics letters 98 (11), 2011
60 2011 T Amlaki, M Bokdam, PJ Kelly
Physical review letters 116 (25), 256805, 2016
46 2016 Field effect doping of graphene in metal M Bokdam, PA Khomyakov, G Brocks, PJ Kelly
Physical Review B—Condensed Matter and Materials Physics 87 (7), 075414, 2013
42 2013 Finite-temperature structure of the MAPbI3 perovskite: Comparing density functional approximations and force fields to experiment B Lahnsteiner, Kresse, Heinen
Phys. Rev. Materials 2 (7), 073604, 2018
41 2018 Modeling charge transfer at organic donor-acceptor semiconductor interfaces D Cakir, M Bokdam, MP de Jong, M Fahlman, G Brocks
Applied physics letters 100 (20), 2012
39 2012 Microscopic (dis) order and dynamics of cations in mixed FA/MA lead halide perovskites H Grüninger, M Bokdam, N Leupold, P Tinnemans, R Moos, GA De Wijs, ...
The Journal of Physical Chemistry C 125 (3), 1742-1753, 2021
37 2021 Large potential steps at weakly interacting metal-insulator interfaces M Bokdam, G Brocks, PJ Kelly
Physical Review B 90 (20), 201411, 2014
35 2014 Anharmonic lattice dynamics in large thermodynamic ensembles with machine-learning force fields: J Lahnsteiner, M Bokdam
Physical Review B 105 (2), 024302, 2022
32 2022 Exploring Librational Pathways with on-the-Fly Machine-Learning Force Fields: Methylammonium Molecules in MAPbX3 (X = I, Br, Cl) Perovskites M Bokdam, J Lahnsteiner, DD Sarma
The Journal of Physical Chemistry C 125 (38), 21077-21086, 2021
28 2021 Charge equilibration and potential steps in organic semiconductor multilayers G Brocks, D Çakır, M Bokdam, MP de Jong, M Fahlman
Organic electronics 13 (10), 1793-1801, 2012
26 2012 
Georg KresseUniversity of Vienna, Faculty of Physics, Professor for Computational Quantum MechanicsEmail verificata su univie.ac.at