Publications from the Defect Chemistry and Spectroscopy group

Lange, B.; Freysoldt, C.; Neugebauer, J.: Native and hydrogen-containing point defects in Mg₃N₂: A density functional theory study. Physical Review B 81, 224109, pp. 1 - 10 (2010)

Marquardt, O.; Boeck, S.; Freysoldt, C.; Hickel, T.; Neugebauer, J.: Plane-wave implementation of the real-space k.p formalism and continuum elasticity theory. Computer Physics Communications 181 (4), pp. 765 - 771 (2010)

Freysoldt, C.: Fully ab initio finite-size corrections for electrostatic artifacts in charged-defect supercell calculations. Psi-k Conference 2010, Berlin, Germany (2010)

Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Charged defects in the supercell approach. Seminar at Duisburg University, Duisburg, Germany (2010)

Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Charged defects in the supercell approach. Seminar at Fritz-Haber-Institut der MPG, Berlin, Germany (2010)

Freysoldt, C.; Lange, B.; Neugebauer, J.: Defect distributions at III-nitride interfaces from ab-initio-based thermodynamic data. DPG spring meeting, Regensburg, Germany (2010)

Lange, B.; Freysoldt, C.; Neugebauer, J.: Constructing fully numerical, quantitatively optimized atomic orbitals basis-sets. DPG Frühjahrstagung 2010, Regensburg, Germany (2010)

Pfanner, G.; Freysoldt, C.; Neugebauer, J.: A theoretical study of hyperfine parameters in amorphous silicon. DPG Frühjahrstagung 2010, Regensburg, Germany (2010)

Freysoldt, C.; Neugebauer, J.: Fully ab initio finite size corrections for charged defects in the supercell approach. APS march meeting, Portland, OR, USA (2010)

Freysoldt, C.: PAW implementation in S/PHI/nX. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)

Lange, B.; Freysoldt, C.; Neugebauer, J.: Fully numerical orbitals as an analyzable Tight Binding Basis Set. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)

Mitra, C.; Freysoldt, C.; Neugebauer, J.: Band alignment in the framework of GW theory. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)

Pfanner, G.; Freysoldt, C.; Neugebauer, J.: Ab initio investigations of the silicon dangling bond. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)

Lange, B.; Freysoldt, C.; Neugebauer, J.: Constructing optimized atomic basis-sets with PW accuracy. Psi-k Conference 2010, Berlin, Germany (2010)

Pfanner, G.; Freysoldt, C.; Neugebauer, J.: EPR hyperfine tensors of the dangling bond defect in crystalline and amorphous silicon. Psi-k Conference 2010, Berlin, Germany (2010)

Lange, B.; Freysoldt, C.; Neugebauer, J.: Constructing optimized atomic basis-sets with PW accuracy. Summer School: Computational Materials Science, San Sebastian, Spain (2010)