Accesso pubblico

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

Mandati: Austrian Science Fund, National Natural Science Foundation of China, German …

Disponibili pubblicamente: 21

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

Mandati: Austrian Science Fund

[PDF] nature.com

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

Mandati: Austrian Science Fund, Department of Science & Technology, India

[PDF] nature.com

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

Mandati: Austrian Science Fund

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

Mandati: Austrian Science Fund, Council of Scientific and Industrial Research, India …

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

Mandati: European Commission

Band gaps in incommensurable graphene on hexagonal boron nitride

M Bokdam, T Amlaki, G Brocks, PJ Kelly

Physical Review B 89 (20), 201404, 2014

Mandati: European Commission

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

Mandati: Austrian Science Fund

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

Mandati: Austrian Science Fund, Department of Science & Technology, India

[PDF] utwente.nl

Invariance of Germanene on from First Principles

T Amlaki, M Bokdam, PJ Kelly

Physical review letters 116 (25), 256805, 2016

Mandati: Netherlands Organisation for Scientific Research

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

Mandati: Austrian Science Fund

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

Mandati: Austrian Science Fund, German Research Foundation, Netherlands Organisation …

Large potential steps at weakly interacting metal-insulator interfaces

M Bokdam, G Brocks, PJ Kelly

Physical Review B 90 (20), 201411, 2014

Mandati: European Commission

Anharmonic lattice dynamics in large thermodynamic ensembles with machine-learning force fields: , a phonon liquid with Cs rattlers

J Lahnsteiner, M Bokdam

Physical Review B 105 (2), 024302, 2022

Mandati: Austrian Science Fund, Netherlands Organisation for Scientific Research

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

Mandati: Austrian Science Fund

Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation

L Varrassi, P Liu, ZE Yavas, M Bokdam, G Kresse, C Franchini

Physical Review Materials 5 (7), 074601, 2021

Mandati: Austrian Science Fund, Department of Science & Technology, India, Governo …

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

Mandati: Austrian Science Fund

Dynamic distortions of quasi-2D Ruddlesden–Popper perovskites at elevated temperatures: Influence on thermal and electronic properties

RI Biega, M Bokdam, K Herrmann, J Mohanraj, D Skrybeck, M Thelakkat, ...

The Journal of Physical Chemistry C 127 (19), 9183-9195, 2023

Mandati: German Research Foundation, Netherlands Organisation for Scientific Research

[HTML] rsc.org

Disorder to order: how halide mixing in MAPbI 3− x Br x perovskites restricts MA dynamics

K Fykouras, J Lahnsteiner, N Leupold, P Tinnemans, R Moos, F Panzer, ...

Journal of Materials Chemistry A 11 (9), 4587-4597, 2023

Mandati: German Research Foundation, Netherlands Organisation for Scientific Research …