1. Knut Müller. Transmission electron microscopy of InGaNAs nanostructures using ab-initio structure factors for strain-relaxed supercells. PhD thesis, Universität Bremen, May 2011.

1. Suman Pokhrel, Johannes Birkenstock, Arezoo Dianat, Janina Zimmermann, Marco Schowalter, Andreas Rosenauer, Lucio Colombi Ciacchi, and L. Madler. In situ high temperature X-ray diffraction, transmission electron microscopy and theoretical modeling for the formation of WO3 crystallites. CrystEngComm, 17:6985-6998, 2015. [doi:10.1039/C5CE00526D]



2. Marco Schowalter, Knut Müller, and Andreas Rosenauer. Scattering amplitudes and static atomic correction factors for the composition-sensitive 002 reflection in sphalerite ternary III--V and II--VI semiconductors. Acta Crystallographica Section A, 68(1):68-76, January 2012. [doi:10.1107/S010876731103777] Keyword(s): scattering factors, static atomic displacements, modified atomic scattering amplitudes, correction factor.



3. Marco Schowalter, Andreas Rosenauer, and Kerstin Volz. Parameters for temperature dependence of mean-square displacements for B-, Bi- and Tl-containing binary III-V compounds. Acta Crystallographica Section A, 68(3):319-323, 2012. ISSN: 1600-5724. [doi:10.1107/S0108767312002681] Keyword(s): Debye-Waller factors, mean-square displacements, force constants, phonon density of states, phonon dispersion relations, density functional theory.



4. K. Müller, M. Schowalter, O. Rubel, D. Z. Hu, D. M. Schaadt, M. Hetterich, P. Gilet, R. Fritz, K. Volz, and A. Rosenauer. TEM 3-beam study of annealing effects in InGaNAs using ab-initio structure factors for strain-relaxed supercells. Journal of Physics: Conference Series, 326(1):012026, 2011. [WWW]



5. Jianping Xiao, Agnieszka Kuc, Suman Pokhrel, Marco Schowalter, Satyam Parlapalli, Andreas Rosenauer, Thomas Frauenheim, Lutz Mädler, Lars G. M. Pettersson, and Thomas Heine. Evidence for Fe2+ in Wurtzite Coordination: Iron Doping Stabilizes ZnO Nanoparticles. Small, 7(20):2879-2886, 2011. ISSN: 1613--6829. [doi:10.1002/smll.201100963] Keyword(s): density functional theory, doping, iron, nanoparticles, zinc oxide.



6. Knut Müller, Marco Schowalter, Andreas Rosenauer, Jacob Jansen, Kenji Tsuda, John Titantah, and Dirk Lamoen. Refinement of chemically sensitive structure factors using parallel and convergent beam electron nanodiffraction. Journal of Physics: Conference Series, 209(1):012025, 2010. [WWW] [doi:10.1088/1742-6596/209/1/012025]



7. Knut Müller, Marco Schowalter, Jacob Jansen, Kenji Tsuda, John Titantah, Dirk Lamoen, and Andreas Rosenauer. Refinement of the 200 structure factor for GaAs using parallel and convergent beam electron nanodiffraction data. Ultramicroscopy, 109:802-814, 2009. [doi:10.1016/j.ultramic.2009.03.029] Keyword(s): GaAs, Structure factor refinement, Bonding, Parallel beam electron diffraction, Convergent beam electron diffraction.



8. J. T. Titantah, D. Lamoen, M. Schowalter, and A. Rosenauer. Modified atomic scattering amplitudes and size effects on the 002 and 220 electron structure factors of multiple Ga$_{1-x}$In$_x$As/GaAs quantum wells. J. Appl. Phys., 105(8):084310, 2009. [WWW] [doi:10.1063/1.3115407] Keyword(s): arsenic compounds, density functional theory, gallium arsenide, gallium compounds, III-V semiconductors, indium compounds, lattice constants, Monte Carlo methods, nanostructured materials, semiconductor heterojunctions, semiconductor quantum wells.



9. Andreas Rosenauer, Marco Schowalter, John T. Titantah, and Dirk Lamoen. An emission-potential multislice approximation to simulate thermal diffuse scattering in high-resolution transmission electron microscopy. Ultramicroscopy, 108(12):1504-1513, 2008. ISSN: 0304-3991. [WWW] [doi:10.1016/j.ultramic.2008.04.002] Keyword(s): Thermal diffuse scattering.



10. P. Kruse, M. Schowalter, D. Lamoen, A. Rosenauer, and D. Gerthsen. Determination of the mean inner potential in III-V semiconductors, Si and Ge by density functional theory and electron holography. Ultramicroscopy, 106(2):105-113, 2006. ISSN: 0304-3991. [WWW] [doi:10.1016/j.ultramic.2005.06.057] Keyword(s): Mean inner potential.



11. M. Schowalter, A. Rosenauer, D. Lamoen, P. Kruse, and D. Gerthsen. Ab initio computation of the mean inner Coulomb potential of wurtzite-type semiconductors and gold. Applied Physics Letters, 88(23):232108-232108-3, 2006. ISSN: 0003-6951. [doi:10.1063/1.2210453] Keyword(s): APW calculations, II-VI semiconductors, III-V semiconductors, ab initio calculations, aluminium compounds, cadmium compounds, density functional theory, electric potential, gallium compounds, gold, indium compounds, monolayers, wide band gap semiconductors, zinc compounds, 7361Ey, 7361Ga.

1. Knut Müller, Florian F. Krause, Armand Béché, Marco Schowalter, Vincent Galioit, Stefan Löffler, Johan Verbeeck, Josef Zweck, Peter Schattschneider, and Andreas Rosenauer. A quantum mechanical approach to electron picodiffraction reveals atomic electric fields. In Materials Research Society Spring Meeting 2015 (MRS 2015), San Francisco (USA) [Talk], volume Symposium ZZ, Talk 2.02, 2015.



2. M. Schowalter, K. Müller, and A. Rosenauer. Density Functional Theory simulations for quantitative transmission electron microscopy. In CECAM-HQ-EPFL workshop 2011, Lausanne, Switzerland [invited talk], 2011.

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