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
263 2014 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), 1-8, 2016
247 2016 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
211 2019 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
133 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
106 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
99 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
90 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
70 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
63 2016 Fermi level pinning by integer charge transfer at electrode-organic semiconductor interfaces M Bokdam, D Çakır, G Brocks
Applied physics letters 98 (11), 59, 2011
59 2011 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
50 2017 T Amlaki, M Bokdam, PJ Kelly
Physical review letters 116 (25), 256805, 2016
43 2016 Field effect doping of graphene in metal| dielectric| graphene heterostructures: A model based upon first-principles calculations M Bokdam, PA Khomyakov, G Brocks, PJ Kelly
Physical Review B 87 (7), 075414, 2013
41 2013 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), 109, 2012
38 2012 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
33 2018 Finite-temperature structure of the J Lahnsteiner, G Kresse, J Heinen, M Bokdam
Physical Review Materials 2 (7), 073604, 2018
33 2018 Large potential steps at weakly interacting metal-insulator interfaces M Bokdam, G Brocks, PJ Kelly
Physical Review B 90 (20), 201411, 2014
29 2014 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
25 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
25 2012 Long-range order imposed by short-range interactions in methylammonium lead iodide: comparing point-dipole models to machine-learning force fields J Lahnsteiner, R Jinnouchi, M Bokdam
Physical Review B 100 (9), 094106, 2019
14 2019 
Georg KresseUniversity of Vienna, Faculty of Physics, Professor for Computational Quantum MechanicsGeverifieerd e-mailadres voor univie.ac.at
