Publications of the CRC 1242
On this page you find the peer-reviewed publications of the SFB 1242.
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B2
2024
First-Principles Calculations of MoSeTe/WSeTe Bilayers: Stability, Phonons, Electronic Band Offsets, and Rashba Splitting
Phys. Rev. B 109, 085425 (2024)
Accelerated Electron-Hole Separation at the Organic-Inorganic Anthracene/Janus MoSSe Interface
J. Phys. Chem. Lett. 15, 7878 (2024)
2022
Relaxation of Photoexcited Hot Carriers Beyond Multitemperature Models: General Theory Description Verified by Experiments on Pb/Si(111)
Phys. Rev. Research 4, 033218 (2022)
Structural Defects in a Janus MoSSe Monolayer: A Density Functional Theory Study
Phys. Rev. B 106, 235414 (2022)
2021
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)
Signatures of the Dichalcogenide-Gold Interaction in the Vibrational Spectra of MoS₂and MoSe₂on Au(111)
J. Phys. Chem. C 125, 26645 (2021)
2019
The Basics of Electronic Structure Theory for Periodic Systems
Frontiers in Chemistry 7, 106 (2019)
Phonon-Induced Electronic Relaxation in a Strongly Correlated System: the Sn/Si(111) (√3×√3) Adlayer Revisited
Phys. Rev. B 100, 125427 (2019)
Surface Structural Phase Transition Induced by the Formation of Metal–Organic Networks on the Si(111)-√7x√3-In Surface
Nanoscale 11, 21790 (2019)
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)
2018
Surface Vibrations in the T4 and H3 Pb Phases on Si(111)
Phys. Rev. B 98, 195427 (2018)
2017
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)
Indium Coverage of the Si(111)-√7 x √3–In Surface
Phys. Rev. B 96, 035412 (2017)
Coupling of Quantum Well States and Phonons in Thin Multilayer Pb Films on Si(111)
Phys. Rev. B 96, 115442 (2017)
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