12 Publications
2025 | Journal Article | LibreCat-ID: 60565
Bocchini A, Gerstmann U, Schmidt WG. Microscopic origin of gray tracks in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>. Physical Review B. 2025;111(10). doi:10.1103/physrevb.111.104103
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2025 | Journal Article | LibreCat-ID: 60566 | 
Bocchini A, Rüsing M, Bollmers L, et al. Mg dopants in lithium niobate (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LiNbO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>, LN): Defect models and impact on domain inversion. Physical Review Materials. 2025;9(7). doi:10.1103/5wz1-bjyr
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2025 | Journal Article | LibreCat-ID: 60568 |
Bocchini A, Kollmann S, Gerstmann U, Schmidt WG, Grundmeier G. Phosphonic acid adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si23.svg" display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline" id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline" id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> surfaces. Surface Science. 2025;760. doi:10.1016/j.susc.2025.122776
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2023 | Journal Article | LibreCat-ID: 54854
Bocchini A, Xie Y, Schmidt WG, Gerstmann U. Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles. Crystals. 2023;14(1). doi:10.3390/cryst14010005
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2023 | Journal Article | LibreCat-ID: 45764 |
Badalov S, Bocchini A, Wilhelm R, Kozub AL, Gerstmann U, Schmidt WG. Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. Materials Research Express. doi:10.1088/2053-1591/ace0fa
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2022 | Journal Article | LibreCat-ID: 33484 |
Padberg L, Quiring V, Bocchini A, et al. DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. Crystals. 2022;12:1359. doi:10.3390/cryst12101359
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2022 | Journal Article | LibreCat-ID: 33965 |
Bocchini A, Gerstmann U, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys Rev Materials. 2022;6:105401. doi:10.1103/PhysRevMaterials.6.105401
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2022 | Journal Article | LibreCat-ID: 31254
Bocchini A, Gerstmann U, Schmidt WG. Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys Rev B. 2022;105:205118. doi:10.1103/PhysRevB.105.205118
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2021 | Journal Article | LibreCat-ID: 22310
Neufeld S, Bocchini A, Schmidt WG. Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. Physical Review Materials. Published online 2021. doi:10.1103/physrevmaterials.5.064407
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2020 | Journal Article | LibreCat-ID: 20682
Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys Rev Materials. 2020;4:124402. doi:10.1103/PhysRevMaterials.4.124402
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2019 | Journal Article | LibreCat-ID: 13365 |
Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba
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2019 | Journal Article | LibreCat-ID: 13429 |
Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter. 2019;31:385401. doi:10.1088/1361-648x/ab295c
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12 Publications
2025 | Journal Article | LibreCat-ID: 60565
Bocchini A, Gerstmann U, Schmidt WG. Microscopic origin of gray tracks in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>. Physical Review B. 2025;111(10). doi:10.1103/physrevb.111.104103
LibreCat
| DOI
2025 | Journal Article | LibreCat-ID: 60566 |
Bocchini A, Rüsing M, Bollmers L, et al. Mg dopants in lithium niobate (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LiNbO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>, LN): Defect models and impact on domain inversion. Physical Review Materials. 2025;9(7). doi:10.1103/5wz1-bjyr
LibreCat
| Files available
| DOI
| Download (ext.)
2025 | Journal Article | LibreCat-ID: 60568 |
Bocchini A, Kollmann S, Gerstmann U, Schmidt WG, Grundmeier G. Phosphonic acid adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si23.svg" display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline" id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline" id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> surfaces. Surface Science. 2025;760. doi:10.1016/j.susc.2025.122776
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2023 | Journal Article | LibreCat-ID: 54854
Bocchini A, Xie Y, Schmidt WG, Gerstmann U. Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles. Crystals. 2023;14(1). doi:10.3390/cryst14010005
LibreCat
| DOI
2023 | Journal Article | LibreCat-ID: 45764 |
Badalov S, Bocchini A, Wilhelm R, Kozub AL, Gerstmann U, Schmidt WG. Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. Materials Research Express. doi:10.1088/2053-1591/ace0fa
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| Files available
| DOI
| Download (ext.)
2022 | Journal Article | LibreCat-ID: 33484 |
Padberg L, Quiring V, Bocchini A, et al. DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. Crystals. 2022;12:1359. doi:10.3390/cryst12101359
LibreCat
| DOI
| Download (ext.)
2022 | Journal Article | LibreCat-ID: 33965 |
Bocchini A, Gerstmann U, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys Rev Materials. 2022;6:105401. doi:10.1103/PhysRevMaterials.6.105401
LibreCat
| Files available
| DOI
| Download (ext.)
2022 | Journal Article | LibreCat-ID: 31254
Bocchini A, Gerstmann U, Schmidt WG. Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys Rev B. 2022;105:205118. doi:10.1103/PhysRevB.105.205118
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22310
Neufeld S, Bocchini A, Schmidt WG. Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. Physical Review Materials. Published online 2021. doi:10.1103/physrevmaterials.5.064407
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 20682
Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys Rev Materials. 2020;4:124402. doi:10.1103/PhysRevMaterials.4.124402
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13365 |
Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. Journal of Physics: Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba
LibreCat
| Files available
| DOI
| WoS
2019 | Journal Article | LibreCat-ID: 13429 |
Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter. 2019;31:385401. doi:10.1088/1361-648x/ab295c
LibreCat
| DOI
| Download (ext.)