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RUB, MarquardProf. Dr. Silvana Botti
Professor
Department:
Faculty of Physics and Astronomy, RUB Bochum
Ruhr-Universität Bochum
ZGH
Universitätsstr. 150
44801 Bochum
Tel.: +49 234 32 28773
E-Mail: silvana.botti@rub.de
Competences
theoretical spectroscopy
first-pronciples methods for electronically excited states
density functional theory
optical properties of solids and nanostructures
- A. Aouina, P. Borlido, M. Marques, S. Botti
Assessing exchange-correlation functionals for accurate densities of solids. Journal of Chemical Theory and Computation, 20, 10852–10860, (2024) - J. Schmidt, T. Cerqueira, A. Romero, A. Loew, et al.
Improving machine-learning models in materials science through large datasets. Materials Today Physics, 48, 101560, (2024) - M. Evans, J. Bergsma, A. Merkys, C. Andersen, et al.
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital Discovery, 3, 1509–1533, (2024) - M. Seifert, T. Rauch, M. Marques, S. Botti
Computational prediction and characterization of CuI-based ternary p-type transparent conductors. Journal of Materials Chemistry C, 12, 8320–8333, (2024) - W. Peeters, V. van Lange, A. Belabbes, M. van Hemert, et al.
Direct bandgap quantum wells in hexagonal Silicon Germanium. Nature Communications, 15, 5252, (2024) - C. Dethloff, K. Thieme, S. Selle, M. Seifert, et al.
Ni‐alloyed copper iodide thin films: microstructural features and functional performance. physica status solidi (b), 261, 2300492, (2024) - K. Gao, W. Cui, J. Shi, A. P. Durajski, et al.
Prediction of high-Tc superconductivity in ternary actinium beryllium hydrides at low pressure. Physical Review B, 109, 014501, (2024) - R. Hildebrandt, M. Seifert, J. George, S. Blaurock, et al.
Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI. New Journal of Physics, 25, 123022, (2023) - H. Falk, S. Eckner, M. Seifert, K. Ritter, et al.
Peculiar bond length dependence in (Ag, Cu)GaSe2 alloys and its impact on the bandgap bowing. APL Materials, 11, 111105, (2023) - N. Hoffmann, J. Schmidt, S. Botti, M. Marques
Transfer learning on large datasets for the accurate prediction of material properties. Digital Discovery, 2, 1368-1379, (2023) - M. Scheidgen, S. Brückner, S. Brockhauser, L. Ghiringhelli, et al.
FAIR research data with NOMAD: FAIRmat’s distributed, schema-based research-data infrastructure to harmonize RDM in materials science. Proceedings of the Conference on Research Data Infrastructure, 1, 1-6, (2023) - J. Reislöhner, X. Chen, D. Kim, S. Botti, A. Pfeiffer
Dynamical Franz-Keldysh effect in diamond in the deep ultraviolet probed by transient absorption and dispersion spectroscopy using a miniature beamline. Physical Review Letters, 131, 136902, (2023) - A. Mansour, L. Rotheray, K. Helbig, S. Botti, et al.
FAIRmat guide to writing data management plans: a practical guide for the condensed-matter physics and materials-science communities. Proceedings of the Conference on Research Data Infrastructure, 1, 1-4, (2023) - M. Keller, A. Belabbes, J. Furthmüller, F. Bechstedt, S. Botti
First-principles insight in structure-property relationships of hexagonal Si and Ge polytypes. Physical Review Materials, 7, 064601, (2023) - J. Schmidt, N. Hoffmann, H.-C. Weng, P. Borlido, et al.
Machine-learning-assisted determination of the global zero-temperature phase diagram of materials. Advanced Materials, 35, 2210788, (2023) - T. Rauch, P. Marton, S. Botti, J. Hlinka
Band alignment at the strontium germanate interface with silicon. Physical Review B, 107, 115303, (2023) - E. Krüger, M. Seifert, V. Gottschalch, H. Krautscheid, et al.
Optical properties of AgxCu1–xI alloy thin films. AIP Advances, 13, 035117, (2023) - G. Cappellini, J. Furthmüller, F. Bechstedt, S. Botti
Electronic and optical properties of alkaline earth metal fluoride crystals with the inclusion of many-body effects: a comparative study on rutile MgF2 and cubic SrF2. Symmetry, 15, 539, (2023) - P. Borlido, F. Bechstedt, S. Botti, C. Rödl
Ensemble averages of ab initio optical, transport, and thermoelectric properties of hexagonal SixGe1−x alloys. Physical Review Materials, 7, 014602, (2023) - A. Belabbes, S. Botti, F. Bechstedt
Erratum: Band lineup at hexagonal SixGe1−x/SiyGe1−y alloy interfaces. Physical Review B, 107, 039903, (2023) - M. Seifert, E. Krüger, M. S. Bar, S. Merker, et al.
Dielectric function of CuBrxI1-x alloy thin films. Physical Review Materials, 6, 124601, (2022) - A. Ghosh, S. Jana, T. Rauch, F. Tran, et al.
Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: a benchmark study. The Journal of Chemical Physics, 157, 124108, (2022) - A. Belabbes, S. Botti, F. Bechstedt
Band lineup at hexagonal SixGe1−x/SiyGe1−y alloy interfaces. Physical Review B, 106, 085303, (2022) - L. Sun, M. Marques, S. Botti
Prediction and characterization of graphitic structures at diamond grain boundaries. The Journal of Physical Chemistry C, 126, 15019–15029, (2022) - R. Hussein, J. Schmidt, T. Barros, M. Marques, S. Botti
Machine-learning correction to density-functional crystal structure optimization. MRS Bulletin, 47, 765–771, (2022) - P. Borlido, J. Schmidt, H. Wang, S. Botti, M. Marques
Computational screening of materials with extreme gap deformation potentials. npj Computational Materials, 8, 156, (2022) - K. Gao, W. Cui, Q. Wang, J. Hao, et al.
Superconductivity in S-rich phases of lanthanum sulfide under high pressure. Physical Review Materials, 6, 064801, (2022) - G. Badawy, B. Zhang, T. Rauch, J. Momand, et al.
Electronic structure and epitaxy of CdTe shells on InSb nanowires. Advanced Science, 9, 2105722, (2022) - A. Belabbes, F. Bechstedt, S. Botti
Giant optical oscillator strengths in perturbed hexagonal germanium. physica status solidi (RRL) – Rapid Research Letters, 16, 2100555, (2022) - J. Schmidt, H. Wang, T. Cerqueira, S. Botti, M. Marques
A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals. Scientific Data, 9, 64, (2022) - K. Gao, W. Cui, Ju. Chen, Q. Wang, et al.
Superconducting hydrogen tubes in hafnium hydrides at high pressure. Physical Review B, 104, 214511, (2021) - J. Schmidt, L. Pettersson, C. Verdozzi, S. Botti, M. Marques
Crystal graph attention networks for the prediction of stable materials. Science Advances, 7, 7948, (2021) - P. Borlido, J. Suckert, J. Furthmüller, F. Bechstedt, et al.
From pseudo-direct hexagonal germanium to direct silicon-germanium alloys. Physical Review Materials, 5, 114604, (2021) - M. Seifert, M. Kawashima, C. Rödl, S. Botti
Layered CuI: a path to 2D p-type transparent conducting materials. Journal of Materials Chemistry C, 9, 11284–11291, (2021) - F. Tran, J. Doumont, L. Kalantari, P. Blaha, et al.
Bandgap of two-dimensional materials: thorough assessment of modern exchange–correlation functionals. The Journal of Chemical Physics, 155, 104103, (2021) - P. Borlido, M. Marques, S. Botti
Bishop's hat silicene: a planar square silicon bilayer decorated with adatoms. Physical Chemistry Chemical Physics, 23, 16942 - 16947, (2021) - T. Rauch, F. Munoz, M. Marques, S. Botti
Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials. Physical Review B, 104, 064105, (2021) - P. Borlido, M. Marques, S. Botti
Bishop’s hat silicene: a planar square silicon bilayer decorated with adatoms. Physical Chemistry Chemical Physics, 23, 16942–16947, (2021) - T. Rauch, M. Marques, S. Botti
Electronic structure of molecules, surfaces, and molecules on surfaces with the local modified Becke–Johnson exchange–correlation potential. Journal of Chemical Theory and Computation, 17, 4746–4755, (2021) - E. M. T. Fadaly, J. R. Suckert, D. Ziss, M. A. J. von Tilburg, et al.
Efficient light emission from hexagonal SiGe. IEEE Silicon Nanoelectronics Workshop (SNW), 1 - 2, (2021) - L. Sun, R. G. Marques, M. Marques, S. Botti
Point defects in hexagonal silicon. Physical Review Materials, 5, 064605, (2021) - E. Fadaly, A. Marzegalli, Y. Ren, L. Sun, et al.
Unveiling planar defects in hexagonal group IV materials. Nano Letters, 21, 3619–3625, (2021) - P. Borlido, M. Marques, S. Botti
A global-optimization study of the phase diagram of free-standing hydrogenated two-dimensional silicon. The Journal of Physical Chemistry C, 125, 6298–6305, (2021) - C. Ronchi, F. Soria, L. Ferraro, S. Botti, C. Di Valentin
Absorption mechanism of dopamine/DOPAC-modified TiO2 nanoparticles by time-dependent density functional theory calculations. Materials Today Energy, 19, 100571, (2021) - C. Jara, T. Rauch, S. Botti, M. Marques, et al.
First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride. The Journal of Physical Chemistry A, 125, 1325–1335, (2021) - L. Sun, M. Marques, S. Botti
Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction. Nature Communications, 12, 811, (2021) - H. Wang, J. Schmidt, S. Botti, M. Marques
A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites. Journal of Materials Chemistry A, 9, 8501–8513, (2021) - J. Suckert, C. Rödl, J. Furthmüller, F. Bechstedt, S. Botti
Efficient strain-induced light emission in lonsdaleite germanium. Physical Review Materials, 5, 024602, (2021) - J. Shi, E. Fonda, S. Botti, M. Marques, et al.
Halogen molecular modifications at high pressure: the case of iodine. Physical Chemistry Chemical Physics, 23, 3321–3326, (2021) - H. Wang, S. Botti, M. Marques
Predicting stable crystalline compounds using chemical similarity. npj Computational Materials, 7, 12, (2021) - M. A. J. V. Tilburg, A. Dijkstra, E. M. T. Fadaly, V. T. V. Lange, et al.
Towards a hexagonal SiGe semiconductor laser. Conference on Lasers and Electro-Optics (CLEO), 1 - 2, (2020) - K. Ritter, S. Eckner, C. Preiß, G. Gurieva, et al.
Atomic scale structure and its impact on the band gap energy for Cu2Zn(Sn,Ge)Se4 kesterite alloys. Journal of Physics: Energy, 2, 035004, (2020) - P. Borlido, J. Schmidt, A. Huran, F. Tran, et al.
Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning. npj Computational Materials, 6, 96, (2020) - T. Rauch, M. Marques, S. Botti
Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential. Physical Review B, 101, 245163, (2020) - A. Dijkstra, M. Tilburg, E. Fadaly, V. Lange, et al.
Transition matrix element and recombination mechanism of hexagonal SiGe. 2020 Conference on Lasers and Electro-Optics (CLEO), 1-2, (2020) - P. Borlido, J. Doumont, F. Tran, M. Marques, S. Botti
Validation of pseudopotential calculations for the electronic band gap of solids. Journal of Chemical Theory and Computation, 16, 3620–3627, (2020) - G. Cappellini, A. Bosin, G. Serra, J. Furthmüller, et al.
Electronic and optical properties of small metal fluoride clusters. ACS Omega, 5, 13268–13277, (2020) - E. Fadaly, A. Dijkstra, J. Suckert, D. Ziss, et al.
Direct-bandgap emission from hexagonal Ge and SiGe alloys. Nature, 580, 205–209, (2020) - P. Borlido, A. Huran, M. Marques, S. Botti
Novel two-dimensional silicon–carbon binaries by crystal structure prediction. Physical Chemistry Chemical Physics, 22, 8442–8449, (2020) - T. Rauch, M. Marques, S. Botti
Local modified Becke-Johnson exchange-correlation potential for interfaces, surfaces, and two-dimensional materials. Journal of Chemical Theory and Computation, 16, 2654–2660, (2020) - F. Tran, J. Doumont, P. Blaha, M. Marques, et al.
On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy. The Journal of Chemical Physics, 151, 161102, (2019) - H. Duim, H. Fang, S. Adjokatse, G. ten Brink, et al.
Mechanism of surface passivation of methylammonium lead tribromide single crystals by benzylamine. Applied Physics Reviews, 6, 031401, (2019) - S. Jaschik, M. R. G. Marques, M. Seifert, C. Rödl, et al.
Stable ordered phases of cuprous iodide with complexes of copper vacancies. Chemistry of Materials, 31, 7877–7882, (2019) - J. Schmidt, M. R. G. Marques, S. Botti, M. Marques
Recent advances and applications of machine learning in solid-state materials science. npj Computational Materials, 5, 83, (2019) - M. Graužinytė, S. Botti, M. Marques, S. Goedecker, J. Flores-Livas
Computational acceleration of prospective dopant discovery in cuprous iodide. Physical Chemistry Chemical Physics, 21, 18839–18849, (2019) - P. Borlido, T. Aull, A. Huran, F. Tran, et al.
Large-Scale benchmark of exchange–correlation functionals for the determination of electronic band gaps of solids. Journal of Chemical Theory and Computation, 15, 5069–5079, (2019) - H. Wang, P. Pistor, M. Marques, S. Botti
Double perovskites as p-type conducting transparent semiconductors: a high-throughput search. Journal of Materials Chemistry A, 7, 14705–14711, (2019) - P. Borlido, A. Huran, M. Marques, S. Botti
Structural prediction of stabilized atomically thin tin layers. npj 2D Materials and Applications, 3, 21, (2019) - I. Guilhon, M. Marques, L. Teles, M. Palummo, et al.
Out-of-plane excitons in two-dimensional crystals. Physical Review B, 99, 161201, (2019) - C. Rödl, J. Furthmüller, J. Suckert, V. Armuzza, et al.
Accurate electronic and optical properties of hexagonal germanium for optoelectronic applications. Physical Review Materials, 3, 034602, (2019) - J. Flores-Livas, R. Sarmiento-Pérez, S. Botti, S. Goedecker, M. Marques
Rare-earth magnetic nitride perovskites. Journal of Physics: Materials, 2, 025003, (2019) - S. Körbel, P. Boulanger, X. Blase, M. Marques, S. Botti
Size-dependent optical absorption of Cu2ZnSn(Se,S)4 quantum dot sensitizers from ab initio many-body methods. The European Physical Journal B, 91, 215, (2018) - P. Borlido, C. Rödl, M. Marques, S. Botti
The ground state of two-dimensional silicon. 2D Materials, 5, 035010, (2018) - J. Schmidt, L. Chen, S. Botti, M. Marques
Predicting the stability of ternary intermetallics with density functional theory and machine learning. The Journal of Chemical Physics, 148, 241728, (2018) - S. Körbel, M. Marques, S. Botti
Stable hybrid organic–inorganic halide perovskites for photovoltaics from ab initio high-throughput calculations. Journal of Materials Chemistry A, 6, 6463–6475, (2018) - P. Borlido, M. Marques, S. Botti
Local hybrid density functional for interfaces. Journal of Chemical Theory and Computation, 14, 939–947, (2018) - J. Shi, W. Cui, S. Botti, M. Marques
Nitrogen-hydrogen-oxygen ternary phase diagram: New phases at high pressure from structural prediction. Physical Review Materials, 2, 023604, (2018) - V. Balédent, T. Cerqueira, R. Sarmiento-Pérez, A. Shukla, et al.
High-pressure phases of VO2 from the combination of Raman scattering and ab initio structural search. Physical Review B, 97, 024107, (2018) - I. Guilhon, F. Bechstedt, S. Botti, M. Marques, L. Teles
Chemically tunable properties of graphene covered simultaneously with hydroxyl and epoxy groups. The Journal of Physical Chemistry C, 121, 27603–27611, (2017) - RS. Alencar, W. Cui, AC. Torres-Dias, T. Cerqueira, et al.
Pressure-induced radial collapse in few-wall carbon nanotubes: A combined theoretical and experimental study. Carbon, 125, 429–436, (2017) - P. Borlido, C. Steigemann, N. Lathiotakis, M. Marques, S. Botti
Structural prediction of two-dimensional materials under strain. 2D Materials, 4, 045009, (2017) - A. Torres-Dias, T. Cerqueira, W. Cui, M. Marques, et al.
From mesoscale to nanoscale mechanics in single-wall carbon nanotubes. Carbon, 123, 145–150, (2017) - J. Schmidt, J. Shi, P. Borlido, L. Chen, et al.
Predicting the thermodynamic stability of solids combining density functional theory and machine learning. Chemistry of Materials, 29, 5090–5103, (2017) - I. Guilhon, F. Bechstedt, S. Botti, M. Marques, L. Teles
Thermodynamic, electronic, and optical properties of graphene oxide: a statistical ab initio approach. Physical Review B, 95, 245427, (2017) - R. Wang, S. Körbel, S. Saha, S. Botti, N. Skorodumova
Structure and optical properties of small (TiO2)n Nanoparticles, n = 21–24. The Journal of Physical Chemistry C, 121, 9528–9536, (2017) - J. Shi, T. Cerqueira, W. Cui, F. Nogueira, et al.
High-throughput search of ternary chalcogenides for p-type transparent electrodes. Scientific Reports, 7, 43179, (2017) - D. Liu, X. Li, P. Borlido, S. Botti, et al.
Anisotropic layered Bi2Te3-In2Te3 composites: control of interface density for tuning of thermoelectric properties. Scientific Reports, 7, 43611, (2017) - S. Rigamonti, S. Botti, V. Veniard, C. Draxl, et al.
Rigamontiet al.Reply:. Physical Review Letters, 117, 159702, (2016) - F. Balima, S. Le Floch, C. Adessi, T. Cerqueira, et al.
Radial collapse of carbon nanotubes for conductivity optimized polymer composites. Carbon, 106, 64–73, (2016) - S. Hartnauer, S. Körbel, M. Marques, S. Botti, et al.
Research Update: Stable single-phase Zn-rich Cu2ZnSnSe4 through In doping. APL Materials, 4, 070701, (2016) - T. Cerqueira, S. Pailhès, R. Debord, V. Giordano, et al.
Prediction and synthesis of a non-zintl silicon clathrate. Chemistry of Materials, 28, 3711–3717, (2016) - W. Cui, T. Cerqueira, S. Botti, M. Marques, A. San-Miguel
Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure. Physical Chemistry Chemical Physics, 18, 19926–19932, (2016) - S. Körbel, M. Marques, S. Botti
Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations. Journal of Materials Chemistry C, 4, 3157–3167, (2016) - F. Munoz, M. Vergniory, T. Rauch, J. Henk, et al.
Topological crystalline insulator in a new Bi semiconducting phase. Scientific Reports, 6, 21790, (2016) - J. Shi, W. Cui, J. Flores-Livas, A. San-Miguel, et al.
Investigation of new phases in the Ba–Si phase diagram under high pressure using ab initio structural search. Physical Chemistry Chemical Physics, 18, 8108–8114, (2016) - I. Valencia-Jaime, R. Sarmiento-Pérez, S. Botti, M. Marques, et al.
Novel crystal structures for lithium–silicon alloy predicted by minima hopping method. Journal of Alloys and Compounds, 655, 147–154, (2016) - T. Schwarz, M. Marques, S. Botti, M. Mousel, et al.
Detection of Cu2Zn5SnSe8 and Cu2Zn6SnSe9 phases in co-evaporated Cu2ZnSnSe4 thin-films. Applied Physics Letters, 107, 172102, (2015) - R. Sarmiento-Pérez, T. Cerqueira, S. Körbel, S. Botti, M. Marques
Prediction of stable nitride perovskites. Chemistry of Materials, 27, 5957–5963, (2015) - R. Sarmiento-Pérez, S. Botti, M. Marques
Optimized exchange and correlation semilocal functional for the calculation of energies of formation. Journal of Chemical Theory and Computation, 11, 3844–3850, (2015) - T. Cerqueira, R. Sarmiento-Pérez, M. Amsler, F. Nogueira, et al.
Materials design on-the-fly. Journal of Chemical Theory and Computation, 11, 3955–3960, (2015) - T. Cerqueira, S. Lin, M. Amsler, S. Goedecker, et al.
Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction. Chemistry of Materials, 27, 4562–4573, (2015) - M. Amsler, S. Botti, M. Marques, T. Lenosky, S. Goedecker
Low-density silicon allotropes for photovoltaic applications. Physical Review B, 92, 014101, (2015) - D. Hapiuk, M. Marques, P. Mélinon, S. Botti, et al.
Superconductivity in an expanded phase of ZnO: anab initiostudy. New Journal of Physics, 17, 043034, (2015) - S. Rigamonti, S. Botti, V. Veniard, C. Draxl, et al.
Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme. Physical Review Letters, 114, 146402, (2015) - S. Körbel, D. Kammerlander, R. Sarmiento-Pérez, C. Attaccalite, et al.
Optical properties of Cu-chalcogenide photovoltaic absorbers from self-consistent - S. Körbel, D. Kammerlander, R. Sarmiento-Pérez, C. Attaccalite, et al.
Optical properties of Cu-chalcogenide photovoltaic absorbers from self-consistent - R. Sarmiento-Pérez, T. Cerqueira, I. Valencia-Jaime, M. Amsler, et al.
Novel phases of lithium-aluminum binaries from first-principles structural search. The Journal of Chemical Physics, 142, 024710, (2015) - C. Di Valentin, S. Botti, M. Cococcioni
First principles approaches to spectroscopic properties of complex materials - preface. Topics in Current Chemistry, 347, v - ix, (2014) - S. Körbel, P. Boulanger, I. Duchemin, X. Blase, et al.
Benchmark many-body GW and bethe–salpeter calculations for small transition metal molecules. Journal of Chemical Theory and Computation, 10, 3934–3943, (2014) - R. Sarmiento-Pérez, S. Botti, C. Schnohr, I. Lauermann, et al.
Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations. Journal of Applied Physics, 116, 093703, (2014) - M. Amsler, J. Flores-Livas, S. Botti, M. Marques, S. Goedecker
Comment on “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach”. Physical Review Letters, 112, 199801, (2014) - T. Cerqueira, S. Botti, A. San-Miguel, M. Marques
Density-functional tight-binding study of the collapse of carbon nanotubes under hydrostatic pressure. Carbon, 69, 355–360, (2014) - H. Tran, M. Amsler, S. Botti, M. Marques, S. Goedecker
First-principles predicted low-energy structures of NaSc(BH4)4. The Journal of Chemical Physics, 140, 124708, (2014) - R. Sarmiento-Pérez, T. Cerqueira, I. Valencia-Jaime, M. Amsler, et al.
Sodium–gold binaries: novel structures for ionic compounds from anab initiostructural search. New Journal of Physics, 15, 115007, (2013) - M. Amsler, S. Botti, M. Marques, S. Goedecker
Conducting boron sheets formed by the reconstruction of the - M. Amsler, J. Flores-Livas, M. Marques, S. Botti, S. Goedecker
Prediction of a novel monoclinic carbon allotrope. The European Physical Journal B, 86, 383, (2013) - T. Cerqueira, R. Sarmiento-Pérez, F. Trani, M. Amsler, et al.
The crystal structure of p-type transparent conductive oxide CuBO2. MRS Communications, 3, 157–160, (2013) - M. Amsler, J. Flores-Livas, M. Marques, S. Botti, S. Goedecker
Prediction of a novel monoclinic carbon allotrope. The European Physical Journal B, 86, 383, (2013) - S. Botti, M. Amsler, J. Flores-Livas, P. Ceria, et al.
Carbon structures and defect planes in diamond at high pressure. Physical Review B, 88, 014102, (2013) - M. Marsili, S. Botti, M. Palummo, E. Degoli, et al.
Ab initio electronic gaps of Ge nanodots: the role of self-energy effects. The Journal of Physical Chemistry C, 117, 14229–14234, (2013) - S. Botti, M. Marques
Strong renormalization of the electronic band gap due to lattice polarization in the - T. Huan, M. Amsler, M. Marques, S. Botti, et al.
Low-energy polymeric phases of alanates. Physical Review Letters, 110, 135502, (2013) - L. Seivane, H. Barron, S. Botti, M. Lopes Marques, et al.
Atomic and electronic properties of quasi-one-dimensional MoS2 nanowires. Journal of Materials Research, 28, 240–249, (2012) - D. Kammerlander, S. Botti, M. Marques, A. Marini, C. Attaccalite
Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation. Physical Review B, 86, 125203, (2012) - S. Botti, J. Flores-Livas, M. Amsler, S. Goedecker, M. Marques
Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications. Physical Review B, 86, 121204(R), (2012) - L. Gütay, D. Regesch, J. Larsen, Y. Aida, et al.
Feedback mechanism for the stability of the band gap of CuInSe - M. Amsler, J. A. Flores-Livas, T. D. Huan, S. Botti, et al.
Novel structural motifs in low energy phases of LiAlH4. Physical Review Letters, 108, 205505, (2012) - J. Flores-Livas, L. Lehtovaara, M. Amsler, S. Goedecker, et al.
Raman activity of sp3 carbon allotropes under pressure: a density functional theory study. Physical Review B, 85, 155428, (2012) - D. Hapiuk, M. Marques, P. Melinon, J. Flores-Livas, et al.
p doping in expanded phases of ZnO: an ab initio study. Physical Review Letters, 108, 115903, (2012) - J. Flores-Livas, M. Amsler, T. Lenosky, L. Lehtovaara, et al.
High-pressure structures of disilane and their superconducting properties. Physical Review Letters, 108, 117004, (2012) - M. Amsler, J. Flores-Livas, L. Lehtovaara, F. Balima, et al.
Crystal structure of cold compressed graphite. Physical Review Letters, 108, 065501, (2012) - J. Flores-Livas, R. Debord, S. Botti, A. San Miguel, et al.
Superconductivity in layered binary silicides: A density functional theory study. Physical Review B, 84, 184503, (2011) - I. Aguilera, J. Vidal, P. Wahnón, L. Reining, S. Botti
First-principles study of the band structure and optical absorption of CuGaS2. Physical Review B, 84, 085145, (2011) - S. Botti, D. Kammerlander, M. Marques
Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods. Applied Physics Letters, 98, 241915, (2011) - M. Oliveira, S. Botti, M. Marques
Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations. Physical Chemistry Chemical Physics, 13, 15055, (2011) - J. Flores-Livas, R. Debord, S. Botti, A. San Miguel, et al.
Enhancing the superconducting transition temperature of BaSi2 by structural tuning. Physical Review Letters, 106, 087002, (2011) - M. Marques, J. Vidal, M. Oliveira, L. Reining, S. Botti
Density-based mixing parameter for hybrid functionals. Physical Review B, 83, 035119, (2011) - F. Trani, J. Vidal, S. Botti, M. Marques
Band structures of delafossite transparent conductive oxides from a self-consistent GW approach. Physical Review B, 82, 085115, (2010) - J. Vidal, F. Trani, F. Bruneval, M. Marques, S. Botti
Effects of electronic and lattice polarization on the band structure of delafossite transparent conductive oxides. Physical Review Letters, 104, 136401, (2010) - J. Vilhena, S. Botti, M. Marques
Excitonic effects in the optical properties of CdSe nanowires. Applied Physics Letters, 96, 123106, (2010) - J. Vidal, S. Botti, P. Olsson, J. Guillemoles, L. Reining
Strong interplay between structure and electronic properties in CuIn(S, Se)2: a first-principles study. Physical Review Letters, 104, 056401, (2010) - W. Wełnic, M. Wuttig, S. Botti, L. Reining
Local atomic order and optical properties in amorphous and laser-crystallized GeTe. Comptes Rendus Physique, 10, 514–527, (2009) - S. Botti, A. Castro, N. Lathiotakis, X. Andrade, M. Marques
Optical and magnetic properties of boron fullerenes. Physical Chemistry Chemical Physics, 11, 4523, (2009) - S. Botti, H. Weissker, M. Marques
Alloying effects on the optical properties of Ge1-xSix nanocrystals from time-dependent density functional theory and comparison with effective-medium theory. Physical Review B, 79, 155440, (2009) - S. Botti, A. Castro, X. Andrade, A. Rubio, M. Marques
Cluster-surface and cluster-cluster interactions:Ab initiocalculations and modeling of asymptotic van der Waals forces. Physical Review B, 78, 035333, (2008) - M. Marques, A. Castro, G. Malloci, G. Mulas, S. Botti
Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons. The Journal of Chemical Physics, 127, 014107, (2007) - W. Wełnic, S. Botti, L. Reining, M. Wuttig
Origin of the optical contrast in phase-change materials. Physical Review Letters, 98, 236403, (2007) - X. Andrade, S. Botti, M. Marques, A. Rubio
Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities. The Journal of Chemical Physics, 126, 184106, (2007) - S. Botti, A. Schindlmayr, R. Sole, L. Reining
Time-dependent density-functional theory for extended systems. Reports on Progress in Physics, 70, 357–407, (2007) - S. Botti, M. Marques
Identification of fullerene-like CdSe nanoparticles from optical spectroscopy calculations. Physical Review B, 75, 035311, (2007) - H. Vach, Q. Brulin, N. Chaâbane, T. Novikova, et al.
Growth dynamics of hydrogenated silicon nanoparticles under realistic conditions of a plasma reactor. Computational Materials Science, 35, 216–222, (2006) - S. Botti, A. Fourreau, F. Nguyen, Y. Renault, et al.
Energy dependence of the exchange-correlation kernel of time-dependent density functional theory: A simple model for solids. Physical Review B, 72, 125203, (2005) - M. Marques, S. Botti
The planar-to-tubular structural transition in boron clusters from optical absorption. The Journal of Chemical Physics, 123, 014310, (2005) - F. Sottile, F. Bruneval, A. Marinopoulos, L. Dash, et al.
TDDFT from molecules to solids: the role of long-range interactions. International Journal of Quantum Chemistry, 102, 684–701, (2005) - S. Botti, N. Vast, L. Reining, V. Olevano, L. Andreani
Ab initioand semiempirical dielectric response of superlattices. Physical Review B, 70, 045301, (2004) - S. Botti, F. Sottile, N. Vast, V. Olevano, et al.
Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory. Physical Review B, 69, 155112, (2004) - S. Botti
Applications of time-dependent density functional theory. Physica Scripta, 2004, 54, (2004) - S. Botti, N. Vast, L. Reining, V. Olevano, L. Andreani
Ab initio calculations of the anisotropic dielectric tensor of GaAs/AlAs superlattices. Physical Review Letters, 89, 216803, (2002) - S. Botti, L. Andreani
Electronic states and optical properties of GaAs/AlAs and GaAs/vacuum superlattices by the linear combination of bulk bands method. Physical Review B, 63, 10, (2001) - S. Botti, A. Rosso, R. Santachiara, F. Tedoldi
On-site magnetization in open antiferromagnetic chains: a classical analysis versus NMR experiments in a spin-1 compound. Physical Review B, 63, 012409, (2001)
- 12.05.2025
Silvana Botti
AI-Powered Materials Design: from Discovery to Application invited
Inaugural Lecture, Lecture Hall HNB, RUB - 10.10.2024
Wouter H. J. Peeters, Victor T. van Lange, Abderrezak Belabbes, Riccardo Farina, et al.
Hexagonal silicon germanium as a direct bandgap light source invited
PRiME 2024 Joint International Meeting, Honolulu, USA - 05.04.2024
Silvana Botti
Tuning electronic properties of hexagonal SiGe quantum wells invited
2nd International Workshop on Hexagonal SiGe and Related Materials, Milano, Italy
Professional Experience
2023- Full Professor (W3) for Theory of Excited States of Integrated Solid State
Systems, RC-FEMS and RUB
2020-2023 Dean of Studies, Faculty of Physics and Astronomy, FSU Jena
2014-2023 Full Professor (W3), Chair of Theoretical Solid State Physics, FSU Jena
2022 Visiting Professor at the Department of Physics, University of Milan, Italy
2008-2014 Senior Research Scientist at CNRS, University Lyon 1, France
2006-2007 Visiting Professor at University of Coimbra, Portugal, on leave from CNRS
2004-2008 Permanent Research Scientist at CNRS, Ecole Polytechnique, Paris-Saclay, France
2003-2010 Temporary Lecturer at Ecole Polytechnique
2002-2004 EU Marie Curie Fellow at Ecole Polytechnique
2001-2002 Postdoctoral Research Fellow at Ecole Polytechnique
Education
2010. Habilitation, Physics, University Lyon 1
2002. PhD, Physics, University of Pavia
1998. Laurea, Physics, University of Pavia