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2024 Journal Article Electronic and Optical Properties of 2D Heterostructure Bilayers of Graphene, Borophene and 2D Boron Carbides from First PrinciplesNiu, Lu, Conquest, Oliver J., Verdi, Carla and Stampfl, Catherine (2024). Electronic and Optical Properties of 2D Heterostructure Bilayers of Graphene, Borophene and 2D Boron Carbides from First Principles. Nanomaterials, 14 (20) 1659, 1659. doi: 10.3390/nano14201659 |
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2024 Journal Article Electron mobilities in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>SrTiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTaO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> : Role of phonon anharmonicity, mass renormalization, and disorderRanalli, Luigi, Verdi, Carla, Zacharias, Marios, Even, Jacky, Giustino, Feliciano and Franchini, Cesare (2024). Electron mobilities in SrTiO3 and KTaO3 : Role of phonon anharmonicity, mass renormalization, and disorder. Physical Review Materials, 8 (10) 104603. doi: 10.1103/physrevmaterials.8.104603 |
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2024 Journal Article End Cap Effect on Solution-Processable Deep Blue Lasing Materials with Low-Amplified Spontaneous Emission ThresholdsSugai, Yoshiki, Rahane, Vijay P., Gale, Innes, Verdi, Carla, Ireland, Alexander R., Canola, Sofia, McGregor, Sarah K. M., Moore, Evan G., Jain, Nidhi, Namdas, Ebinazar B. and Lo, Shih-Chun (2024). End Cap Effect on Solution-Processable Deep Blue Lasing Materials with Low-Amplified Spontaneous Emission Thresholds. ACS Applied Materials & Interfaces, 16 (35), 46506-46515. doi: 10.1021/acsami.4c07286 |
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2023 Journal Article Hard antiphase domain boundaries in strontium titanate: A comparison of Landau-Ginzburg-Devonshire and ab initio resultsTröster, A., Pils, J., Bruckner, F., Rychetsky, I., Verdi, C. and Schranz, W. (2023). Hard antiphase domain boundaries in strontium titanate: A comparison of Landau-Ginzburg-Devonshire and ab initio results. Physical Review B, 108 (14) 144108. doi: 10.1103/physrevb.108.144108 |
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2023 Journal Article Machine learning density functionals from the random-phase approximationRiemelmoser, Stefan, Verdi, Carla, Kaltak, Merzuk and Kresse, Georg (2023). Machine learning density functionals from the random-phase approximation. Journal of Chemical Theory and Computation, 19 (20), 7287-7299. doi: 10.1021/acs.jctc.3c00848 |
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2023 Journal Article Proton transport in perfluorinated ionomer simulated by machine-learned interatomic potentialJinnouchi, Ryosuke, Minami, Saori, Karsai, Ferenc, Verdi, Carla and Kresse, Georg (2023). Proton transport in perfluorinated ionomer simulated by machine-learned interatomic potential. Journal of Physical Chemistry Letters, 14 (14), 3581-3588. doi: 10.1021/acs.jpclett.3c00293 |
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2023 Journal Article Temperature-dependent anharmonic phonons in quantum paraelectric KTaO3 by first principles and machine-learned force fieldsRanalli, Luigi, Verdi, Carla, Monacelli, Lorenzo, Kresse, Georg, Calandra, Matteo and Franchini, Cesare (2023). Temperature-dependent anharmonic phonons in quantum paraelectric KTaO3 by first principles and machine-learned force fields. Advanced Quantum Technologies, 6 (4) 2200131, 1-7. doi: 10.1002/qute.202200131 |
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2023 Journal Article Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theoryVerdi, Carla, Ranalli, Luigi, Franchini, Cesare and Kresse, Georg (2023). Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory. Physical Review Materials, 7 (3) L030801. doi: 10.1103/PhysRevMaterials.7.L030801 |
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2023 Journal Article Combining machine learning and many-body calculations: coverage-dependent adsorption of CO on Rh(111)Liu, Peitao, Wang, Jiantao, Avargues, Noah, Verdi, Carla, Singraber, Andreas, Karsai, Ferenc, Chen, Xing-Qiu and Kresse, Georg (2023). Combining machine learning and many-body calculations: coverage-dependent adsorption of CO on Rh(111). Physical Review Letters, 130 (7) 078001. doi: 10.1103/PhysRevLett.130.078001 |
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2022 Journal Article Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fieldsTröster, A., Verdi, C., Dellago, C., Rychetsky, I., Kresse, G. and Schranz, W. (2022). Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fields. Physical Review Materials, 6 (9) 094408. doi: 10.1103/PhysRevMaterials.6.094408 |
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2022 Journal Article Zero-point renormalization of the band gap of semiconductors and insulators using the projector augmented wave methodEngel, Manuel, Miranda, Henrique, Chaput, Laurent, Togo, Atsushi, Verdi, Carla, Marsman, Martijn and Kresse, Georg (2022). Zero-point renormalization of the band gap of semiconductors and insulators using the projector augmented wave method. Physical Review B, 106 (9) 094316. doi: 10.1103/PhysRevB.106.094316 |
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2022 Journal Article Many-body Green's function approaches to the doped Fröhlich solid: Exact solutions and anomalous mass enhancementKandolf, Nikolaus, Verdi, Carla and Giustino, Feliciano (2022). Many-body Green's function approaches to the doped Fröhlich solid: Exact solutions and anomalous mass enhancement. Physical Review B, 105 (8) 085148. doi: 10.1103/PhysRevB.105.085148 |
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2022 Journal Article Phase transitions of zirconia: Machine-learned force fields beyond density functional theoryLiu, Peitao, Verdi, Carla, Karsai, Ferenc and Kresse, Georg (2022). Phase transitions of zirconia: Machine-learned force fields beyond density functional theory. Physical Review B, 105 (6) L060102. doi: 10.1103/PhysRevB.105.L060102 |
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2021 Journal Article Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentialsVerdi, Carla, Karsai, Ferenc, Liu, Peitao, Jinnouchi, Ryosuke and Kresse, Georg (2021). Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials. npj Computational Materials, 7 (1) 156. doi: 10.1038/s41524-021-00630-5 |
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2021 Journal Article α-β phase transition of zirconium predicted by on-the-fly machine-learned force fieldLiu, Peitao, Verdi, Carla, Karsai, Ferenc and Kresse, Georg (2021). α-β phase transition of zirconium predicted by on-the-fly machine-learned force field. Physical Review Materials, 5 (5) 053804. doi: 10.1103/PhysRevMaterials.5.053804 |
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2021 Journal Article First-principles hydration free energies of oxygenated species at water-platinum interfacesJinnouchi, Ryosuke, Karsai, Ferenc, Verdi, Carla and Kresse, Georg (2021). First-principles hydration free energies of oxygenated species at water-platinum interfaces. Journal of Chemical Physics, 154 (9) 094107. doi: 10.1063/5.0036097 |
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2020 Journal Article Electron-polaron dichotomy of charge carriers in perovskite oxidesHusanu, M. A., Vistoli, L., Verdi, C., Sander, A., Garcia, V., Rault, J., Bisti, F., Lev, L. L., Schmitt, T., Giustino, F., Mishchenko, A. S., Bibes, M. and Strocov, V. N. (2020). Electron-polaron dichotomy of charge carriers in perovskite oxides. Communications Physics, 3 (1) 62, 1-8. doi: 10.1038/s42005-020-0330-6 |
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2020 Journal Article Descriptors representing two-and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentialsJinnouchi, Ryosuke, Karsai, Ferenc, Verdi, Carla, Asahi, Ryoji and Kresse, Georg (2020). Descriptors representing two-and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials. Journal of Chemical Physics, 152 (23) 234102, 1-9. doi: 10.1063/5.0009491 |
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2020 Book Chapter Many-body calculations of plasmon and phonon satellites in angle-resolved photoelectron spectra using the cumulant expansion approachCaruso, Fabio, Verdi, Carla and Giustino, Feliciano (2020). Many-body calculations of plasmon and phonon satellites in angle-resolved photoelectron spectra using the cumulant expansion approach. Handbook of materials modeling: methods: theory and modeling. (pp. 341-365) edited by Wanda Andreoni and Sidney Yip. Cham, Switzerland: Springer International Publishing. doi: 10.1007/978-3-319-44677-6_2 |
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2019 Journal Article Polarons from First Principles, without SupercellsSio, Weng Hong, Verdi, Carla, Poncé, Samuel and Giustino, Feliciano (2019). Polarons from First Principles, without Supercells. Physical Review Letters, 122 (24) 246403, 1-6. doi: 10.1103/PhysRevLett.122.246403 |
