Publications

B02 Ab initio simulation of electronic excitation and relaxation

2024

Christian Brand, Alfred Hucht, Hamid Mehdipour, Giriraj Jnawali, Jonas D. Fortmann, Mohammad Tajik, Rüdiger Hild, Björn Sothmann, Peter Kratzer, Ralf Schützhold and Michael Horn-von Hoegen
Critical Behavior of the Dimerized Si(001) Surface: Continuous Order-Disorder Phase Transition in the Two-Dimensional Ising Universality Class
Phys. Rev. B 109, 134104 (2024)
DOI: 10.1103/PhysRevB.109.134104

Tao Yang, Stephan Sleziona, Erik Pollmann, Eckart Hasselbrink, Peter Kratzer, Marika Schleberger, Richard Kramer Campen and Yujin Tong
Isolating the Optical Response of a MoS₂ Monolayer under Extreme Screening of a Metal Substrate
Phys. Rev. B 109, L161402 (2024)
DOI: 10.1103/PhysRevB.109.L161402

Hamid Mehdipour and Peter Kratzer
First-Principles Calculations of MoSeTe/WSeTe Bilayers: Stability, Phonons, Electronic Band Offsets, and Rashba Splitting
Phys. Rev. B 109, 085425 (2024)
DOI: 10.1103/PhysRevB.109.085425

Hamid Mehdipour, Peter Kratzer, Saeedeh S. Tafreshi and Oleg Prezhdo
Accelerated Electron-Hole Separation at the Organic-Inorganic Anthracene/Janus MoSSe Interface
J. Phys. Chem. Lett. 15, 7878 (2024)
DOI: 10.1021/acs.jpclett.4c01774

2023

Christian Brand, Alfred Hucht, Giriraj Jnawali, Jonas D. Fortmann, Björn Sothmann, Hamid Mehdipour, Peter Kratzer, Ralf Schützhold and Michael Horn-von Hoegen
Dimer Coupling Energies of the Si(001) Surface
Phys. Rev. Lett. 130, 126203 (2023)
DOI: 10.1103/PhysRevLett.130.126203

Tao Yang, Erik Pollmann, Stephan Sleziona, Eckart Hasselbrink, Peter Kratzer, Marika Schleberger, Richard Kramer Campen and Yujin Tong
Interaction Between a Gold Substrate and Monolayer MoS₂: An Azimuthal-Dependent Sum Frequency Generation Study
Phys. Rev. B 107, 155433 (2023)
DOI: 10.1103/physrevb.107.155433

Jennifer Schmeink, Vladislav Musytschuk, Erik Pollmann, Stephan Sleziona, Andre Maas, Peter Kratzer and Marika Schleberger
Evaluating Strain and Doping of Janus MoSSe from Phonon Mode Shifts Supported by Ab-Initio DFT Calculations
Nanoscale 15, 10834 (2023)
DOI: 10.1039/d3nr01978k

2022

Peter Kratzer, Laurenz Rettig, Irina Yu. Sklyadneva, Evgueni V. Chulkov and Uwe Bovensiepen
Relaxation of Photoexcited Hot Carriers Beyond Multitemperature Models: General Theory Description Verified by Experiments on Pb/Si(111)
Phys. Rev. Research 4, 033218 (2022)
DOI: 10.1103/PhysRevResearch.4.033218

Hamid Mehdipour and Peter Kratzer
Structural Defects in a Janus MoSSe Monolayer: A Density Functional Theory Study
Phys. Rev. B 106, 235414 (2022)
DOI: 10.1103/PhysRevB.106.235414

2021

Joscha Hekele, Yi Yao, Yosuke Kanai, Volker Blum and Peter Kratzer
All-Electron Real-Time and Imaginary-Time Time-Dependent Density Functional Theory within a Numeric Atom-Centered Basis Function Framework
J. Chem. Phys. 155, 154801 (2021)
DOI: 10.1063/5.0066753

Joscha Hekele, Matthias Linke, Thomas Keller, Jesil Jose, Marvin Hille, Eckart Hasselbrink, Sebastian Schlücker and Peter Kratzer
A Fresh Look at the Structure of Aromatic Thiols on Au Surfaces from Theory and Experiment
J. Chem. Phys. 155, 044707 (2021)
DOI: 10.1063/5.0053493

Soumyajit Sarkar and Peter Kratzer
Signatures of the Dichalcogenide-Gold Interaction in the Vibrational Spectra of MoS₂and MoSe₂on Au(111)
J. Phys. Chem. C 125, 26645 (2021)
DOI: 10.1021/acs.jpcc.1c08594

2020

Erik Pollmann, Juliana M. Morbec, Lukas Madauß, Lara Bröckers, Peter Kratzer and Marika Schleberger
Molybdenum Disulfide Nanoflakes Grown by Chemical Vapor Deposition on Graphite: Nucleation, Orientation, and Charge Transfer
J. Phys. Chem. C 124, 2689 (2020)
DOI: 10.1021/acs.jpcc.9b10120

2019

Peter Kratzer and Jörg Neugebauer
The Basics of Electronic Structure Theory for Periodic Systems
Frontiers in Chemistry 7, 106 (2019)
DOI: 10.3389/fchem.2019.00106

Maedeh Zahedifar and Peter Kratzer
Phonon-Induced Electronic Relaxation in a Strongly Correlated System: the Sn/Si(111) (√3×√3) Adlayer Revisited
Phys. Rev. B 100, 125427 (2019)
DOI: 10.1103/PhysRevB.100.125427

Takayuki Suzuki, J. Lawrence, Juliana Maria Morbec, Peter Kratzer and Giovanni Costantini
Surface Structural Phase Transition Induced by the Formation of Metal–Organic Networks on the Si(111)-√7x√3-In Surface
Nanoscale 11, 21790 (2019)
DOI: 10.1039/C9NR07074E

Peter Kratzer and Maedeh Zahedifar
Relaxation of Electrons in Quantum-Confined States in Pb/Si(111) Thin Films from Master Equation with First-Principles-Derived Rates
New J. Phys. 21, 123023 (2019)
DOI: 10.1088/1367-2630/ab5c76

2018

Eugen Speiser, Arne Baumann, Sandhya Chandola, Norbert Esser, Maedeh Zahedifar, Peter Kratzer and Christoph Tegenkamp
Surface Vibrations in the T₄ and H₃ Pb Phases on Si(111)
Phys. Rev. B 98, 195427 (2018)
DOI: 10.1103/PhysRevB.98.195427

2017

Juliana M. Morbec and Peter Kratzer
The Role of van der Waals Interactions in the Adsorption of Anthracene and Pentacene on the Ag(111) Surface
J. Chem. Phys. 146, 034702 (2017)
DOI: 10.1063/1.4973839

Takayuki Suzuki, J. Lawrence, M. Walker, Juliana Maria Morbec, P. Blowey, K. Yagyu, Peter Kratzer and Giovanni Costantini
Indium Coverage of the Si(111)-√7 x √3–In Surface
Phys. Rev. B 96, 035412 (2017)
DOI: 10.1103/PhysRevB.96.035412

Maedeh Zahedifar and Peter Kratzer
Coupling of Quantum Well States and Phonons in Thin Multilayer Pb Films on Si(111)
Phys. Rev. B 96, 115442 (2017)
DOI: 10.1103/PhysRevB.96.115442

Publications

B07 Unifying Theoretical Description of Relaxation in Electron Systems