12 Publications
2025 | Journal Article | LibreCat-ID: 60565
Bocchini, Adriana, et al. “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, vol. 111, no. 10, 104103, American Physical Society (APS), 2025, doi:10.1103/physrevb.111.104103.
LibreCat
| DOI
2025 | Journal Article | LibreCat-ID: 60566 | 
Bocchini, Adriana, 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, vol. 9, no. 7, 074402, American Physical Society (APS), 2025, doi:10.1103/5wz1-bjyr.
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2025 | Journal Article | LibreCat-ID: 60568 |
Bocchini, Adriana, et al. “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, vol. 760, 122776, Elsevier BV, 2025, doi:10.1016/j.susc.2025.122776.
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2023 | Journal Article | LibreCat-ID: 54854
Bocchini, Adriana, et al. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals, vol. 14, no. 1, 5, MDPI AG, 2023, doi:10.3390/cryst14010005.
LibreCat
| DOI
2023 | Journal Article | LibreCat-ID: 45764 |
Badalov, Sabuhi, et al. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, IOP Publishing, doi:10.1088/2053-1591/ace0fa.
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2022 | Journal Article | LibreCat-ID: 33484 |
Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” Crystals, vol. 12, 2022, p. 1359, doi:10.3390/cryst12101359.
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2022 | Journal Article | LibreCat-ID: 33965 |
Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials, vol. 6, American Physical Society, 2022, p. 105401, doi:10.1103/PhysRevMaterials.6.105401.
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2022 | Journal Article | LibreCat-ID: 31254
Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B, vol. 105, American Physical Society, 2022, p. 205118, doi:10.1103/PhysRevB.105.205118.
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| DOI
2021 | Journal Article | LibreCat-ID: 22310
Neufeld, Sergej, et al. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review Materials, 2021, doi:10.1103/physrevmaterials.5.064407.
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| DOI
2020 | Journal Article | LibreCat-ID: 20682
Bocchini, Adriana, et al. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 124402, doi:10.1103/PhysRevMaterials.4.124402.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13365 |
Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” Journal of Physics: Materials, vol. 2, IOP Publishing, 2019, p. 045003, doi:10.1088/2515-7639/ab29ba.
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2019 | Journal Article | LibreCat-ID: 13429 |
Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal of Physics: Condensed Matter, vol. 31, 2019, p. 385401, doi:10.1088/1361-648x/ab295c.
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12 Publications
2025 | Journal Article | LibreCat-ID: 60565
Bocchini, Adriana, et al. “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, vol. 111, no. 10, 104103, American Physical Society (APS), 2025, doi:10.1103/physrevb.111.104103.
LibreCat
| DOI
2025 | Journal Article | LibreCat-ID: 60566 |
Bocchini, Adriana, 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, vol. 9, no. 7, 074402, American Physical Society (APS), 2025, doi:10.1103/5wz1-bjyr.
LibreCat
| Files available
| DOI
| Download (ext.)
2025 | Journal Article | LibreCat-ID: 60568 |
Bocchini, Adriana, et al. “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, vol. 760, 122776, Elsevier BV, 2025, doi:10.1016/j.susc.2025.122776.
LibreCat
| DOI
| Download (ext.)
2023 | Journal Article | LibreCat-ID: 54854
Bocchini, Adriana, et al. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals, vol. 14, no. 1, 5, MDPI AG, 2023, doi:10.3390/cryst14010005.
LibreCat
| DOI
2023 | Journal Article | LibreCat-ID: 45764 |
Badalov, Sabuhi, et al. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, IOP Publishing, doi:10.1088/2053-1591/ace0fa.
LibreCat
| Files available
| DOI
| Download (ext.)
2022 | Journal Article | LibreCat-ID: 33484 |
Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” Crystals, vol. 12, 2022, p. 1359, doi:10.3390/cryst12101359.
LibreCat
| DOI
| Download (ext.)
2022 | Journal Article | LibreCat-ID: 33965 |
Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials, vol. 6, American Physical Society, 2022, p. 105401, doi:10.1103/PhysRevMaterials.6.105401.
LibreCat
| Files available
| DOI
| Download (ext.)
2022 | Journal Article | LibreCat-ID: 31254
Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B, vol. 105, American Physical Society, 2022, p. 205118, doi:10.1103/PhysRevB.105.205118.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 22310
Neufeld, Sergej, et al. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review Materials, 2021, doi:10.1103/physrevmaterials.5.064407.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 20682
Bocchini, Adriana, et al. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 124402, doi:10.1103/PhysRevMaterials.4.124402.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 13365 |
Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” Journal of Physics: Materials, vol. 2, IOP Publishing, 2019, p. 045003, doi:10.1088/2515-7639/ab29ba.
LibreCat
| Files available
| DOI
| WoS
2019 | Journal Article | LibreCat-ID: 13429 |
Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal of Physics: Condensed Matter, vol. 31, 2019, p. 385401, doi:10.1088/1361-648x/ab295c.
LibreCat
| DOI
| Download (ext.)