Publications from the Defect Chemistry and Spectroscopy group

Bauer, S.; Benner, P.; Bereau, T.; Blum, V.; Boley, M.; Carbogno, C.; Catlow, C. R. A.; Dehm, G.; Eibl, S.; Ernstorfer, R. et al.; Fekete, A.; Foppa, L.; Fratzl, P.; Freysoldt, C.; Gault, B.; Ghiringhelli, L. M.; Giri, S. K.; Gladyshev, A.; Goyal, P.; Hattrick-Simpers, J.; Kabalan, L.; Karpov, P.; Khorrami, M. S.; Koch, C.; Kokott, S.; Kosch, T.; Kowalec, I.; Kremer, K.; Leitherer, A.; Li, Y.; Liebscher, C.; Logsdail, A. J.; Lu, Z.; Luong, F.; Marek, A.; Merz, F.; Mianroodi, J. R.; Neugebauer, J.; Pei, Z.; Purcell, T.; Raabe, D.; Rampp, M.; Rossi, M.; Rost, J.-M.; Saal, J. E.; Saalmann, U.; Sasidhar, K. N.; Saxena, A.; Sbailo, L.; Scheidgen, M.; Schloz, M.; Schmidt, D. F.; Teshuva, S.; Trunschke, A.; Wei, Y.; Weikum, G.; Xian, R. P.; Yao, Y.; Yin, J.; Zhao, M.; Scheffler, M.: Roadmap on Data-Centric Materials Science. Modelling and Simulation in Materials Science and Engineering 32 (6), 063301 (2024)

Kim, S.-H.; Bhatt, S.; Schreiber, D. K.; Neugebauer, J.; Freysoldt, C.; Gault, B.; Katnagallu, S.: Understanding atom probe’s analytical performance for iron oxides using correlation histograms and ab initio calculations. New Journal of Physics 26 (3), 033021 (2024)

Saxena, A.; Polin, N.; Kusampudi, N.; Katnagallu, S.; Molina-Luna, L.; Gutfleisch, O.; Berkels, B.; Gault, B.; Neugebauer, J.; Freysoldt, C.: A Machine Learning Framework for Quantifying Chemical Segregation and Microstructural Features in Atom Probe Tomography Data. Microscopy and Microanalysis 29 (5), pp. 1658 - 1670 (2023)

Bhatt, S.; Katnagallu, S.; Neugebauer, J.; Freysoldt, C.: Accurate computation of chemical contrast in field ion microscopy. Physical Review B 107 (23), 235413 (2023)

Saikia, U.; Sahariah, M. B.; Dutta, B.; Pandey, R.: Structure, stability and defect energetics of interfaces formed between conventional and transformed phases in Cu–Nb layered nanocomposite. Physica Scripta 98 (6), 065959 (2023)

Dou, B.; Falletta, S.; Neugebauer, J.; Freysoldt, C.; Zhang, X.; Wei, S.-H.: Chemical Trend of Nonradiative Recombination in Cu⁡(In,Ga)⁢Se₂ Alloys. Physical Review Applied 19, 054054 (2023)

Shanmugam, S.; Peterlechner, M.; Iskandar, M. R.; Saikia, U.; Kulitckii, V.; Lipińska-Chwałek, M.; Mayer, J.; Rösner, H.; Hickel, T.; Divinski, S. V. et al.; Wilde, G.: Coherent twin-oriented Al₃Sc-based precipitates in Al matrix. Scripta Materialia 229, 115351 (2023)

Katnagallu, S.; Freysoldt, C.; Gault, B.; Neugebauer, J.: Ab initio vacancy formation energies and kinetics at metal surfaces under high electric field. Physical Review B 107 (4), L041406 (2023)

Iankevich, G.; Sarkar, A.; Katnagallu, S.; Chellali, M. R.; Wang, D.; Velasco, L.; Singh, R.; Reisinger, T.; Kruk, R.; Hahn, H.: A New Class of Cluster-Matrix Nanocomposite Made of Fully Miscible Components. Advanced Materials 35 (9), 2208774 (2023)

Rousseau, L.; Normand, A.; Morgado, F. F.; Scisly Søreide, H.-S. M.; Stephenson, L.; Hatzoglou, C.; Da Costa, G.; Tehrani, K.; Freysoldt, C.; Gault, B. et al.; Vurpillot, F.: Introducing field evaporation energy loss spectroscopy. Communications Physics 6, 100 (2023)

Gault, B.; Klaes, B.; Morgado, F. F.; Freysoldt, C.; Li, Y.; De Geuser, F.; Stephenson, L.; Vurpillot, F.: Reflections on the Spatial Performance of Atom Probe Tomography in the Analysis of Atomic Neighborhoods. Microscopy and Microanalysis 28 (4), pp. 1116 - 1126 (2022)

Freysoldt, C.; Neugebauer, J.; Tan, A. M. Z.; Hennig, R. G.: Limitations of empirical supercell extrapolation for calculations of point defects in bulk, at surfaces, and in two-dimensional materials. Physical Review B 105 (1), 014103 (2022)

Kavanagh, S. R.; Scanlon, D. O.; Walsh, A.; Freysoldt, C.: Impact of metastable defect structures on carrier recombination in solar cells. Faraday Discussions 239, pp. 339 - 356 (2022)

Stender, P.; Gault, B.; Schwarz, T. M.; Woods, E.; Kim, S.-H.; Ott, J.; Stephenson, L.; Schmitz, G.; Freysoldt, C.; Kästner, J. et al.; El-Zoka, A.: Status and Direction of Atom Probe Analysis of Frozen Liquids. Microscopy and Microanalysis 28 (4), pp. 1150 - 1167 (2022)

Rijal, B.; Tan, A. M. Z.; Freysoldt, C.; Hennig, R. G.: Charged vacancy defects in monolayer phosphorene. Physical Review Materials 5 (12), 124004 (2021)

Morgado, F. F.; Katnagallu, S.; Freysoldt, C.; Klaes, B.; Vurpillot, F.; Neugebauer, J.; Raabe, D.; Neumeier, S.; Gault, B.; Stephenson, L.: Revealing atomic-scale vacancy-solute interaction in nickel. Scripta Materialia 203, 114036 (2021)

Morgado, F. F.; Katnagallu, S.; Freysoldt, C.; Klaes, B.; Vurpillot, F.; Neugebauer, J.; Raabe, D.; Neumeier, S.; Gault, B.; Stephenson, L.: Corrigendum to Revealing atomic-scale vacancy-solute interaction in nickel (Scripta Materialia (2021) 203, (114036) (S135964622100316X), (10.1016/j.scriptamat.2021.114036)). Scripta Materialia 205, 114213 (2021)

Wang, N.; Freysoldt, C.; Zhang, S.; Liebscher, C.; Neugebauer, J.: Segmentation of Static and Dynamic Atomic-Resolution Microscopy Data Sets with Unsupervised Machine Learning Using Local Symmetry Descriptors. Microscopy and Microanalysis 27 (6), pp. 1454 - 1464 (2021)

Gault, B.; Chiaramonti, A. N.; Cojocaru-Mirédin, O.; Stender, P.; Dubosq, R.; Freysoldt, C.; Makineni, S. K.; Li, T.; Moody, M. P.; Cairney, J. M.: Atom probe tomography. Nature reviews: Methods primers 1, 51 (2021)

Koprek, A.; Zabierowski, P.; Pawlowski, M.; Sharma, L.; Freysoldt, C.; Gault, B.; Würz, R.; Cojocaru-Mirédin, O.: Effect of Cd diffusion on the electrical properties of the Cu(In,Ga)Se₂ thin-film solar cell. Solar Energy Materials and Solar Cells 224, 110989 (2021)