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- Hikmet Sezen, Honghui Shang, +8 authors Christof Wöll
- Nature communications
- 2015

Despite their pronounced importance for oxide-based photochemistry, optoelectronics and photovoltaics, only fairly little is known about the polaron lifetimes and binding energies. Polarons represent a crucial intermediate step populated immediately after dissociation of the excitons formed in the primary photoabsorption process. Here we present a novel… (More)

- Franz Knuth, Christian Carbogno, Viktor Atalla, Volker Blum, Matthias Scheffler
- Computer Physics Communications
- 2015

We derive and implement the strain derivatives of the total energy of solids, i.e., the analytic stress tensor components, in an all-electron, numeric atom-centered orbital based density-functional formalism. We account for contributions that arise in the semilocal approximation (LDA/GGA) as well as in the generalized Kohn-Sham case, in which a fraction of… (More)

- Stefan K Estreicher, Daniel J Backlund, Christian Carbogno, Matthias Scheffler
- Angewandte Chemie
- 2011

- Honghui Shang, Christian Carbogno, Patrick Rinke, Matthias Scheffler
- Computer Physics Communications
- 2017

A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered orbitals as basis functions is demonstrated exemplarily for the allelectron Fritz Haber Institute ab initiomolecular… (More)

- Amrita Bhattacharya, Christian Carbogno, Bodo Böhme, Michael Baitinger, Yuri Grin, Matthias Scheffler
- Physical review letters
- 2017

The formation of framework vacancies in Si- and Ge-based type-I clathrates is studied using density-functional theory as a function of filling the cages with K and Ba atoms. Our analysis reveals the relevance of structural disorder, geometric relaxation, and electronic saturation as well as vibrational and configurational entropy. In the Si clathrates, we… (More)

- Christian Carbogno, Rampi Ramprasad, Matthias Scheffler
- Physical review letters
- 2017

We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the phonon thermal conductivity of solid semiconductors and insulators in equilibrium ab initio molecular dynamics calculations. Using the virial for the nuclei, we propose a unique ab initio definition of the heat flux. Accurate size and time… (More)

- Christian Carbogno, Jörg Behler, Axel Grob, Karsten Reuter
- Physical review letters
- 2008

We perform mixed quantum-classical molecular dynamics simulations based on first-principles potential-energy surfaces to demonstrate that the scattering of a beam of singlet O2 molecules at Al(111) will enable an unambiguous assessment of the role of spin-selection rules for the adsorption dynamics. At thermal energies we predict a sticking probability that… (More)

- Hikmet Sezen, Honghui Shang, +8 authors Christof Wöll
- Nature communications
- 2015

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