Institute Advanced Ceramics

2021

• Heterogeneous adsorption and local ordering of formate on a magnetite surface
  Creutzburg, Marcus; Sellschopp, Kai; Tober, Steffen; Grånäs, Elin; Vonk, Vedran; Mayr-Schmölzer, Wernfried; Müller, Stefan; Noei, Heshmat; Vonbun-Feldbauer, Gregor; Stierle, Andreas
  The Journal of Physical Chemistry Letters 12: 3847-3852 (2021-04-22)
  Open Access | Publisher DOI

2020

• Shape-controlling effects of hydrohalic and carboxylic acids in TiO2 nanoparticle synthesis
  Sellschopp, Kai; Heckel, Wolfgang; Gäding, Johannes; Schröter, Clemens Jasper; Hensel, Andreas; Vossmeyer, Tobias; Weller, Horst; Müller, Stefan; Feldbauer, Gregor B.
  The Journal of Chemical Physics 6 (152): 064702 (2020)
  Open Access | Publisher DOI

2019

• Carboxylic acid induced near-surface restructuring of a magnetite surface
  Arndt, Björn; Sellschopp, Kai; Creutzburg, Marcus; Grånäs, Elin; Krausert, Konstantin; Vonk, Vedran; Müller, Stefan; Noei, Heshmat; Feldbauer, Gregor; Stierle, Andreas
  Communications Chemistry 1 (2): 92 (2019-12-01)
  Open Access | Publisher DOI

2018

• Adsorption of acetone on rutile TiO2: a DFT and FTIRS study
  Würger, Tim; Heckel, Wolfgang; Sellschopp, Kai; Müller, Stefan; Stierle, Andreas; Wang, Yuemin; Noei, Heshmat; Feldbauer, Gregor
  Journal of Physical Chemistry C 34 (122): 19481-19490 (2018-08-30)
  Open Access | Publisher DOI
• Electrocapillary Coupling at Metal Surfaces from First Principles: On the Impact of Excess Charge on Surface Stress and Relaxation
  Michl, Anja; Weissmüller, Jörg; Müller, Stefan
  Langmuir : the ACS journal of surfaces and colloids 16 (34): 4920-4928 (2018)
  Publisher DOI

2017

• A first principles study on the electronic origins of silver segregation at the Ag-Au (111) surface
  Hoppe, Sandra; Müller, Stefan
  Journal of Applied Physics 23 (122) : 235303 (2017-12-21)
  Publisher DOI
• Van der Waals Interaction Really Matters: Energetics of Benzoic Acid on TiO₂ Rutile Surfaces
  Heckel, Wolfgang; Würger, Tim; Müller, Stefan; Feldbauer, Gregor
  Journal of Physical Chemistry C 32 (121): 17207-17214 (2017-08-17)
  Publisher DOI
• Oxygen-vacancy driven electron localization and itinerancy in rutile-based TiO2
  Lechermann, Frank; Heckel, Wolfgang; Kristanovski, Oleg; Müller, Stefan
  Physical Review B 19 (95): 195159 (2017)
  Publisher DOI
• How silver segregation stabilizes 1D surface gold oxide: A cluster expansion study combined with: Ab initio MD simulations
  Hoppe, Sandra; Li, Yong; Moskaleva, Lyudmila; Müller, Stefan
  Physical Chemistry Chemical Physics 22 (19): 14845-14853 (2017-05-09)
  Publisher DOI

2016

• Surface excess elasticity of gold: ab initio coefficients and impact on the effective elastic response of nanowires
  Elsner, Beatrix A. M.; Müller, Stefan; Bargmann, Swantje; Weissmüller, Jörg
  Acta Materialia (124): 468-477 (2017)
  Open Access | Publisher DOI
• Configurationally exhaustive first-principles study of a quaternary superalloy with a vast configuration space
  Maisel, S. B.; Höfler, M.; Müller, Stefan
  Physical Review B 1 (94): 014116 (2016-07-25)
  Publisher DOI
• Structure and ordering of oxygen on unreconstructed Ir(100)
  Ferstl, Pascal; Schmitt, T.; Schneider, M. Alexander; Hammer, Lutz; Michl, Anja; Müller, Stefan
  Physical Review B 23 (93): 235406 (2016-06-03)
  Publisher DOI
• Energy and Spectroscopic Line Shape of the C-O Stretch Mode on Ir(111) in the Presence of Organic Molecules
  Endlich, Michael; Michl, Anja; Hildisch, J.; Müller, Stefan; Kröger, Jörg
  Journal of Physical Chemistry C 21 (120): 11490-11497 (2016-06-02)
  Publisher DOI
• Self-assembly of nanoscale lateral segregation profiles
  Stania, Roland; Heckel, Wolfgang; Kalichava, I.; Bernard, C.; Kerscher, T. C.; Cun, H. Y.; Willmott, P. R.; Schönfeld, B.; Osterwalder, J.; Müller, Stefan; Greber, Thomas
  Physical Review B 16 (93): 161402 (2016-04-07)
  Publisher DOI

2015

• How the aggregation of oxygen vacancies in rutile based TiO₂₋δ phases causes memristive behavior
  Heckel, Wolfgang; Wehlau, Michael; Maisel, Sascha; Frauenheim, Thomas; Knaup, Jan, M.; Müller, Stefan
  Physical Review B 21 (92): 214104 (2015)
  Publisher DOI
• Size effects and strain localization in atomic-scale cleavage modeling
  Elsner, Beatrix A. M.; Müller, Stefan
  Journal of Physics Condensed Matter 34 (27): 345002 (2015)
  Publisher DOI

2014

• Nickel-rhenium compound sheds light on the potency of rhenium as a strengthener in high-temperature nickel alloys
  Maisel, Sascha; Schindzielorz, Nils; Mottura, Alessandro; Reed, Roger C.; Müller, Stefan
  Physical Review B - Condensed Matter and Materials Physics 90 (9): 094110 (2014-09-16)
  Publisher DOI
• Ab-initio modeling of electromechanical coupling at Si surfaces
  Hoppe, Sandra; Michl, Anja; Weissmüller, Jörg; Müller, Stefan
  Journal of Applied Physics 7 (116): 073507 (2014-08-21)
  Publisher DOI

2013

• Sign-inverted response of aluminum work function to tangential strain
  Michl, Anja; Weissmüller, Jörg; Müller, Stefan
  Journal of Physics Condensed Matter 44 (25): 445012 (2013)
  Publisher DOI
• An accidental visualization of the Brillouin zone in an Ni-W alloy via diffuse scattering
  Maisel, Sascha; Schindzielorz, Nils; Müller, Stefan; Reichert, Harald; Bosak, Alexei
  Journal of Applied Crystallography 4 (46): 1211-1215 (2013)
  Publisher DOI

2011

• Large-scale lattice gas Monte Carlo simulations for the generalized Ising model
  Kerscher, Tobias C.; Müller, Stefan; Snell, Quinn O.; Hart, Gus L. W.
  Proceedings - 25th IEEE International Parallel and Distributed Processing Symposium, IPDPS 2011 ; 16 - 20 May 2011, Anchorage, Alaska, USA. - (): 6012860 1234-1241 (2011)
  Publisher DOI
• Recent developments of via and return current path modeling
  Müller, Stefan; Duan, Xiaomin; Rimolo-Donadio, Renato; Brüns, Heinz-Dietrich; Schuster, Christian
  Proceedings - 2011 International Conference on Electromagnetics in Advanced Applications, ICEAA'11 (): 6046278 1376-1379 (2011)
  Publisher DOI