S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT,”10.1088/2053-1591/ace0fa__Materials Research Express, doi:10.1088/2053-1591/ace0fa .
LibreCat: /record/45764
DOI: 10.1088/2053-1591/ace0fa

L. Padberg et al., “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,”10.3390/cryst12101359__Crystals, vol. 12, p. 1359, 2022, doi:10.3390/cryst12101359 .
LibreCat: /record/33484
DOI: 10.3390/cryst12101359

A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,”10.1103/PhysRevMaterials.6.105401__Phys. Rev. Materials, vol. 6, p. 105401, 2022, doi:10.1103/PhysRevMaterials.6.105401 .
LibreCat: /record/33965
DOI: 10.1103/PhysRevMaterials.6.105401

A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,”10.1103/PhysRevB.105.205118__Phys. Rev. B, vol. 105, p. 205118, 2022, doi:10.1103/PhysRevB.105.205118 .
LibreCat: /record/31254
DOI: 10.1103/PhysRevB.105.205118

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 .
LibreCat: /record/22310
DOI: 10.1103/physrevmaterials.5.064407

A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,”10.1103/PhysRevMaterials.4.124402__Phys. Rev. Materials, vol. 4, p. 124402, 2020, doi:10.1103/PhysRevMaterials.4.124402 .
LibreCat: /record/20682
DOI: 10.1103/PhysRevMaterials.4.124402

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 .
LibreCat: /record/13365
DOI: 10.1088/2515-7639/ab29ba
WoS: 000560410300003

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 .
LibreCat: /record/13429
DOI: 10.1088/1361-648x/ab295c