F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” in New Trends in Lithium Niobate: From Bulk to Nanocrystals, G. Corradi and L. Kovács, Eds. Basel: MDPI, 2022, pp. 231–248.

S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4,”10.1088/2515-7639/ac3384__Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015002, 2022, doi:10.1088/2515-7639/ac3384 .

F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate,”10.3390/cryst12111586__Crystals, vol. 12, no. 11, Art. no. 1586, 2022, doi:10.3390/cryst12111586 .

H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC,”10.1021/acs.nanolett.1c02564__Nano Letters, vol. 21, no. 19, pp. 8119–8125, 2021, doi:10.1021/acs.nanolett.1c02564 .

D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, and C. Tegenkamp, “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene,”10.1021/acs.jpcc.1c06320__The Journal of Physical Chemistry C, vol. 125, no. 36, pp. 20087–20093, 2021, doi:10.1021/acs.jpcc.1c06320 .

F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,”10.3390/cryst11050542__Crystals, vol. 11, p. 542, 2021, doi:10.3390/cryst11050542 .

H. Aldahhak et al., “Electronic structure of the Si(111)3×3B surface from theory and photoemission spectroscopy,”10.1103/physrevb.103.035303__Physical Review B, vol. 103, p. 035303, 2021, doi:10.1103/physrevb.103.035303 .

T. T. N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, and U. Gerstmann, “Impact of screening and relaxation on weakly coupled two-dimensional heterostructures,”10.1103/physrevb.103.l201408__Physical Review B, vol. 103, p. L201408, 2021, doi:10.1103/physrevb.103.l201408 .

S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory,”10.1103/physrevmaterials.5.064407__Physical Review Materials, 2021, doi:10.1103/physrevmaterials.5.064407 .

N. Bidaraguppe Ramesh, F. Schmidt, and A. Schindlmayr, “Lattice parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5N.5NbO3 from density-functional theory,”10.1140/epjb/s10051-021-00179-8__The European Physical Journal B, vol. 94, no. 8, Art. no. 169, 2021, doi:10.1140/epjb/s10051-021-00179-8 .

A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,”10.1103/PhysRevB.104.174110__Physical Review B, vol. 104, p. 174110, 2021, doi:10.1103/PhysRevB.104.174110 .

E. Speiser, N. Esser, B. Halbig, J. Geurts, W. G. Schmidt, and S. Sanna, “Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures,”10.1016/j.surfrep.2020.100480__Surface Science Reports, vol. 75, no. 1, Art. no. 100480, 2020, doi:10.1016/j.surfrep.2020.100480 .

F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,”10.1103/PhysRevResearch.2.043002__Physical Review Research, vol. 2, no. 4, Art. no. 043002, 2020, doi:10.1103/PhysRevResearch.2.043002 .

C. Braun et al., “Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces,”10.1103/physrevlett.124.146802__Physical Review Letters, vol. 124, no. 14, 2020, doi:10.1103/physrevlett.124.146802 .

F. Schmidt et al., “Quasiparticle and excitonic effects in the optical response of KNbO3,”10.1103/PhysRevMaterials.3.054401__Physical Review Materials, vol. 3, no. 5, Art. no. 054401, 2019, doi:10.1103/PhysRevMaterials.3.054401 .

C. W. Nicholson et al., “Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy,”10.1103/physrevb.99.155107__Physical Review B, vol. 99, no. 15, Art. no. 155107, 2019, doi:10.1103/physrevb.99.155107 .

C. Dues, W. G. Schmidt, and S. Sanna, “Water Splitting Reaction at Polar Lithium Niobate Surfaces,”10.1021/acsomega.8b03271__ACS Omega, pp. 3850–3859, 2019, doi:10.1021/acsomega.8b03271 .

S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,”10.1088/2515-7639/ab29ba__Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi:10.1088/2515-7639/ab29ba .

A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,”10.1088/1361-648x/ab295c__Journal of Physics: Condensed Matter, vol. 31, p. 385401, 2019, doi:10.1088/1361-648x/ab295c .

M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)],” Physical Review Materials, vol. 2, no. 1, 2018.