Gitter
Die Gruppe befasst sich mit einem breiten Spektrum an Forschungsgebieten der Theorie der kondensierten Materie und der computergestützten Materialwissenschaft. Wesentliche Teile unserer Forschung sind rechnerisch aufwendige First-Principles-Berechnungen von Atomstrukturen, thermodynamischen Potenzialen, Bandstrukturen und dielektrischen Eigenschaften sowie First-Principles-Gitterdynamiken. Die rechnerischen Methoden werden mit der Vielteilchentheorien kombiniert, um die Anregungsaspekte, insbesondere in optischen Untersuchungen, zu berücksichtigen. Quasiteilchen werden in die GW-Näherung von Hedin oder sogar darüber hinaus integriert. Zur Beschreibung der Absorptions- und Energieverlustspektren werden Exzitoneffekte durch die Lösung der Bethe-Salpeter-Gleichung berücksichtigt. Dabei konzentrieren wir uns auf verschiedene Verbindungen der Gruppen IV, IV-VI und III-V sowie auf Metalloxide einschließlich ihrer Nanostrukturen, Grenzflächen und Oberflächen. Zunehmende Aktivitäten betreffen Wabenkristalle, Nanostrukturen, die einem topologischen Übergang zugrunde liegen, und magnetische Isolatoren.
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Theoretische Spektroskopie
Die Gruppe arbeitet an Vielteilchenansätzen zur Beschreibung elektronischer Anregungen in komplexen Materialien. Ein Anwendungsbeispiel ist die Simulation aus ersten Prinzipien (d. h. ohne Verwendung experimenteller Parameter) der Reaktion eines Materials auf eine externe Störung, wie z. B. einfallende elektromagnetische Strahlung oder Teilchen. Dieses Forschungsgebiet ist heute als „theoretische Spektroskopie” bekannt. Die untersuchten Materialien reichen von einfachen Volumenkristallen über nichtstöchiometrische, dotierte, legierte Verbindungen bis hin zu nanostrukturierten Systemen und Grenzflächen. Darüber hinaus kann es sich um experimentelle Proben oder noch nicht beschriebene Verbindungen handeln, die laut Berechnungen thermodynamisch stabil sind.
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Entwicklung von „First-Principles“-Methoden
Die Gruppe von Prof. Botti entwickelt und wendet First-Principles-Methoden für elektronische Anregungen an, die auf der Dichtefunktionaltheorie und der Vielteilchen-Störungstheorie basieren. Für die numerische Umsetzung verfügt die Gruppe über einen eigenen Cluster mit 750 Prozessorkernen.
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2023
G. Cappellini, J. Furthmüller, F. Bechstedt, und S. Botti, Symmetry 2023, 15(2), 539, 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 zur PublikationExterner Link
Pedro Borlido, Friedhelm Bechstedt, Silvana Botti, and Claudia Rödl, Phys. Rev. Materials 7, 014602 (2023) Ensemble averages of ab initio optical, transport, and thermoelectric properties of hexagonal SixGe1−x alloys zur PublikationExterner Link
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2022
M. Seifert, E. Krüger, M.S. Bar, S. Merker, H. von Wenckstern, H. Krautscheid, M. Grundmann, C. Sturm, S. Botti, accepted for publication in Phys. Rev. Mater. (2022), Dielectric function of CuBrxI1-x alloy thin films
Mousa Bejani, Olivia Pulci, Naser Karimi, Elena Cannuccia, and Friedhelm Bechstedt, PHYSICAL REVIEW MATERIALS 6, 115201 (2022) Electronic structure, vibrational properties, and optical spectra of two- and three-dimensional hexagonal InSe: Layer-dependent ab initio calculationsExterner Link
A. Ghosh, S. Jana, T. Rauch, F. Tran, M.A.L. Marques, S. Botti, L.A. Constantin, M.K. Niranjan, P. Samal, J. Chem. Phys. 157, 124108 (2022), Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark studyExterner Link
L. Sun, M.A.L. Marques, S. Botti, J. Phys. Chem. C 126 (35), 15019-15029 (2022) Prediction and Characterization of Graphitic Structures at Diamond Grain BoundariesExterner Link
P. Borlido, J. Schmidt, H.C. Wang, S. Botti, M.A.L. Marques, npj Comput. Mater. 8, 1-10 (2022) Computational screening of materials with extreme gap deformation potentialsExterner Link
Kun Gao, Wenwen Cui, Qinfang Wang, Jian Hao, Jingming Shi, Silvana Botti, Miguel A. L. Marques, and Yinwei Li, Phys. Rev. Materials 6, 064801- Published 15 June 2022 Superconductivity in S-rich phases of lanthanum sulfide under high pressureExterner Link
Robert Hussein, Jonathan Schmidt, Tomás Barros, Miguel A. L. Marques & Silvana Botti, MRS Bull. 47, 765–771 (2022), Machine-learning correction to density-functional crystal structure optimizationExterner Link
Abderrezak Belabbes, Silvana Botti, and Friedhelm Bechstedt, Phys. Rev. B 106, 085303 (2022) | doi.org/10.1103/PhysRevB.106.085303, Band lineup at hexagonal SixGe1−x/SiyGe1−y alloy interfaces Zur PublikationExterner Link
Jonathan Schmidt, Hai-Chen Wang, Tiago F. T. Cerqueira, Silvana Botti & Miguel A. L. Marques, Scientific Data 9, Article number: 64 (2022) A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionalsExterner Link
Heather Kulik, Thomas Hammerschmidt, Jonathan Schmidt, Silvana Botti, Miguel A. L. Marques, Mario Boley, Matthias Scheffler, Milica Todorov, P Rinke,C Oses, Struct. 4, 023004 (2022) Roadmap on Machine Learning in Electronic StructureExterner Link
A. Belabbes, F. Bechstedt, S. Botti, Phys. Status Solidi RRL 16, 2100555 (2022) Giant optical oscillator strengths in perturbed hexagonal germaniumExterner Link
Ghada Badawy, Bomin Zhang, Tomáš Rauch, Jamo Momand, Sebastian Koelling, Jason Jung, Sasa Gazibegovic, Oussama Moutanabbir, Bart J. Kooi, Silvana Botti, Marcel A. Verheijen, Sergey M. Frolov, Erik P. A. M. Bakkers Adv. Sci.2022, 2105722 Electronic Structure and Epitaxy of CdTe Shells on InSb NanowiresExterner Link
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2021
Kun Gao, Wenwen Cui, Ju Chen, Qinfang Wang, Jian Hao, Jingming Shi, Cailong Liu, Silvana Botti, Miguel A. L. Marques, and Yinwei Li, Phys. Rev. B 104, 214511 Superconducting hydrogen tubes in hafnium hydrides at high pressureExterner Link
Abderrezak Belabbes, Friedhelm Bechstedt, Silvana Botti, Phys. Status Solidi RRL2021, 2100555 Giant Optical Oscillator Strengths in Perturbed HexagonalGermaniumExterner Link
Jonathan Schmidt, Love Pettersson, Claudio Verdozzi, Silvana Botti, Miguel A. L. Marques Science Advances, 3 Dec 2021, Vol 7, Issue 49, DOI: 10.1126/sciadv.abi7948 Crystal graph attention networks for the prediction of stable materialsExterner Link
P. Borlido, J. R. Suckert, J. Furthmüller, F. Bechstedt, S. Botti, and C. Rödl, Phys. Rev. Materials 5, 114604 (2021) | doi.org/10.1103/PhysRevMaterials.5.114604 From pseudo-direct hexagonal germanium to direct silicon-germanium alloysExterner Link
Pedro Borlido, Miguel A. L. Marques and Silvana Botti, Phys. Chem. Chem. Phys., 2021, 23, 16942-16947 (2021) | 10.1039/d1cp01316e Bishop`s hat silicene: a planar square silicon bilayer decorated with adatomsExterner Link
Filipe Matusalem, Friedhelm Bechstedt, Ivan Guilhon, Marcelo Marques and Lara K. Teles, Phys.: Condens. Matter 33 435501 (2021) DFT-1/2 method applied to 2D topological insulators: fluorinated and hydrogenated group-IV honeycomb systemsExterner Link
Friedhelm Bechstedt, Simone Grillo, Olivia Pulci, and Paola Gori, Phys. Rev. B 104, 165420 (2021) | 10.1103/PhysRevB.104.165420 Thermal properties of Dirac fermions in Xenes: Model studiesExterner Link
F. Tran, J. Doumont, L. Kalantari, P. Blaha, T. Rauch, P. Borlido, S. Botti, M.A.L. Marques, A. Patra, S. Jana, P. Samal, J. Chem. Phys. 155, 104103 (2021), Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionalsExterner Link
Tomáš Rauch, Francisco Munoz, Miguel A. L. Marques, and Silvana Botti, Phys. Rev. B 104, 064105 (2021) | doi.org/10.1103/PhysRevB.104.064105 Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentialsExterner Link
Pedro Borlido, Miguel A. L. Marques, and Silvana Botti, J. Phys. Chem. C 2021, 125, 11, 6298-6305 (2021) | doi.org/10.1021/acs.jpcc.0c10753 A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional SiliconExterner Link
M. Seifert, M. Kawashima, C. Rödl, S. Botti, J. Mater. Chem. C 9, 11284-11291 (2021), Layered CuI: a path to 2D p-type transparent conducting materialsExterner Link
Hai-Chen Wang, Jonathan Schmidt, Silvana Botti and Miguel A. L. Marques, J. Mater. Chem. A, 2021, 9, 8501-8513 (2021) | 10.1039/D0TA10781F A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites±Externer Link
Jingming Shi, Emiliano Fonda, Silvana Botti, Miguel A. L. Marques, Toru Shinmei, Tetsuo Irifune, Anne-Marie Flank, Pierre Lagarde, Alain Polian, Jean-Paul Itié and A. San-Miguel, Phys. Chem. Chem. Phys., 2021, 23, 3321-3326 (2021) | 10.1039/D0CP05942K Halogen molecular modifications at high pressure: the case of iodine±Externer Link
T. Rauch, M.A.L. Marques, S. Botti, J. Chem. Theory Comput. 17, 4746-4755 (2021), Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke–Johnson Exchange–Correlation PotentialExterner Link
L. Sun, M.R.G. Marques, M.A.L. Marques, S. Botti, Phys. Rev. Mater. 5, 064605 (2021) Point defects in hexagonal siliconExterner Link
E.M.T. Fadaly, A. Marzegalli, Y. Ren, L. Sun, A. Dijkstra, D. de Matteis, E. Scalise, A. Sarikov, M. De Luca, R. Rurali, I. Zardo, J.E.M. Haverkort, S. Botti, L.Miglio, E.P.A.M.Bakkers, M.A.Verheijen, Nano Lett. 2021, 3619-3625 (2021) | doi.org/10.1021/acs.nanolett.1c00683 Unveiling Planar Defects in Hexagonal Group IV MaterialsExterner Link
Cesar Jara, Tomáš Rauch, Silvana Botti, Miguel A. L. Marques, Ariel Norambuena, Raul Coto, J. E. Castellanos-Águila, Jeronimo R. Maze, and Francisco Munoz, J. Phys. Chem. A 125, 1325-1335 (2021) | dx.doi.org/10.1021/acs.jpca.0c07339 First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron NitrideExterner Link
Lin Sun, Miguel A. L. Marques & Silvana Botti, NATURE COMMUNICATIONS 12, 1-10 (2021) | doi.org/10.1038/s41467-020-20855-0 Direct insight into the structure-property relation of interfaces from constrained crystal structure predictionExterner Link
Jens Renè Suckert, Claudia Rödl, Jürgen Furthmüller, Friedhelm Bechstedt, and Silvana Botti, Phys. Rev. Materials 5, 024602 – (2021) | doi.org/10.1103/PhysRevMaterials.5.024602 Efficient strain-induced light emission in lonsdaleite germaniumExterner Link
H.-C. Wang, S. Botti, and M.A.L. Marques, NPJ Comput. Mater. 7, 12 (2021) | doi.org/10.1038/s41524-020-00481-6 Finding new crystalline compounds using chemical similarityExterner Link
H.-C. Wang, S. Botti and M.A.L. Marques, npj Comput. Mater. 7, 12 (2021), Predicting stable crystalline compounds using chemical similarityExterner Link
C Ronchi, FA Soria, L Ferraro, S Botti, C Di Valentin, Materials Today Energy 19, 100571 (2021) | doi.org/10.1016/j.mtener.2020.100571 Absorption mechanism of dopamine/DOPAC-modified TiO2 nanoparticles by time-dependent density functional theory calculationsExterner Link
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2020
P. Borlido, J. Schmidt, A. W. Huran, F. Tran, M. A.L. Marques, S. Botti npj Computational Materials 6 (1), 1-17 (2020) | doi.org/10.1038/s41524-020-00360-0 Exchange correlation functionals for band gaps of solids: benchmark, reparametrization and machine learningExterner Link
Davide Grassano, Olivia Pulci, Elena Cannuccia, and Friedhelm Bechstedt Eur. Phys. J. B (2020) 93: 157 (2020) | 10.1140/epjb/e2020-10110-x Influence of anisotropy, tilt and pairing of Weyl nodes: the Weyl semimetals TaAs, TaP, NbAs and NbPExterner Link
Konrad Ritter, Stefanie Eckner, Cora Preiß, Galina Gurieva, Thomas Bischoff, Edmund Welter, Silvana Botti, Susan Schorr and Claudia S Schnohr Journal of Physics: Energy 2 (3), 035004 (2020) | dx.doi.org/10.1088/2515-7655/ab9d8b Atomic scale structure and its impact on the band gap energy for Cu2Zn(Sn,Ge)Se4kesterite alloys Zur PublikationExterner Link
Tomáš Rauch, Miguel A. L. Marques, and Silvana Botti Phys. Rev. B 101, 245163 (2020) | 10.1103/PhysRevB.101.245163 Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potentialExterner Link
M. S. Prete, D. Grassano, O. Pulci, I. Kupchak, V. Olevano & F. Bechstedt Scientific Reports 10, Article number: 10719 (2020) Giant excitonic absorption and emission in two‐dimensional group‐III nitridesExterner Link
F Bechstedt, S Botti, C Rödl, J Haverkort Physik in unserer Zeit 51 (5), 216-217 (2020) | doi.org/10.1002/piuz.202070506 Starke Lichtemission in hexagonalen Ge‐ und SiGe‐HalbleiternExterner Link
E. MT. Fadaly, A. Dijkstra, J. R. Suckert, D. Ziss, M. AJv. Tilburg, C. Mao, Y. Ren, V. Tv. Lange, S. Kölling, M. A. Verheijen, D. Busse, C. Rödl, J. Furthmüller Nature 580 (7802), 205-209 (2020) | https://doi.org/10.1038/s41586-020-2150-y Direct Bandgap Emission from Hexagonal Ge and SiGe AlloysExterner Link
Tomáš Rauch, Franziska Töpler, Ingrid Mertig Phys. Rev. B 101, 064206 (2020) | 10.1103/PhysRevB.101.064206 Local spin Hall conductivityExterner Link
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2019
Filipe Matusalem, Marcelo Marques, Lara K. Teles, Lars Matthes, Jürgen Furthmüller, and Friedhelm Bechstedt Phys. Rev. B 100, 245430 (2019) | 10.1103/PhysRevB.100.245430 Quantization of spin Hall conductivity in two-dimensional topological insulators versus symmetry and spin-orbit interactionExterner Link
M. Bejani, O. Pulci, J. Barvestani, A. S. Vala, F. Bechstedt, and E. Cannuccia Phys. Rev. Materials 3, 124003 (2019) | doi.org/10.1103/PhysRevMaterials.3.124003 Lattice vibrations and electronic properties of GaSe nanosheets from first principlesExterner Link
Paola Gori, Ihor Kupchak, Friedhelm Bechstedt, Davide Grassano and Olivia Pulci PHYSICAL REVIEW B 100, 245413 (2019) | 10.1103/PhysRevB.100.245413 Honeycomb silicon on alumina: Massless Dirac fermions in silicene on substrateExterner Link
S. Jaschik, M.R.G. Marques, M. Seifert, C. Rödl, S. Botti, M.A.L. Marques Chem. Mater. 31, 19, 7877-7882 (2019) | 10.1021/acs.chemmater.9b01834 Stable ordered phases of cuprous iodide with complexes of copper vacanciesExterner Link
H. Duim, H.H. Fang, S. Adjokatse, G.H. ten Brink, M.A.L. Marques, B.J. Kooi, G.R. Blake, S. Botti, M.A. Loi App. Phys. Rev. 6, 031401 (press release) (2019) | 10.1063/1.5088342 Mechanism of surface passivation of methylammonium lead tribromide single crystals by benzylamineExterner Link
F. Tran, J. Doumont, P. Blaha, M.A.L. Marques, S. Botti, A.P. Bartók J. Chem. Phys. 151, 161102 (2019) | 10.1063/1.5126393 On the calculation of the band gap of periodic solids with MGGA functionals using the total energyExterner Link
Bruno Lucatto, Daniel S. Koda, Friedhelm Bechstedt, Marcelo Marques, and Lara K. Teles Phys. Rev. B 100, 121406 (2019) | 10.1103/PhysRevB.100.121406 Charge qubit in van der Waals heterostructuresExterner Link
Abderrezak Belabbes and Friedhelm Bechstedt Phys. Status Solidi B 2019, 256, 1800238 (2019) | 10.1002/pssb.201800238 Forbidden Band-Edge Excitons of Wurtzite-GaP: A Theoretical ViewExterner Link
M. Grauzinyte, S. Botti, M. A. L. Marques, S. Goedecker and J. A. Flores-Livas Phys. Chem. Chem. Phys. 21, 18839-18849 (2019) | 10.1039/C9CP02711D Computational acceleration of prospective dopant discovery in cuprous iodideExterner Link
H.-C. Wang, P. Pistor, M.A.L. Marques, and S. Botti J. Mater. Chem. A 7, 14705-14711 (2019) | 10.1039/C9TA01456J Double perovskites as p-type conducting transparent semiconductors: A high-throughput searchExterner Link
P. Borlido, T. Aull, A.W. Huran, F. Tran, M.A.L. Marques, S. Botti J. Chem. Theory Comput. 15, 9, 5069-5079 (2019) Large-scale benchmark of exchange-correlation functionals for the determination of electronic band gaps of solidsExterner Link
T. Rauch, V. A. Rogalev, M. Bauernfeind, J. Maklar, F. Reis, F. Adler, S. Moser, J. Weis, T.-L. Lee, P. K. Thakur, J. Schäfer, R. Claessen, J. Henk, and I. Mertig Phys. Rev. Materials 3, 064203 (2019) | 10.1103/PhysRevMaterials.3.064203 Nontrivial topological valence bands of common diamond and zinc-blende semiconductorsExterner Link
P. Borlido, A.W. Huran, M.A.L. Marques, and S. Botti npj 2D Materials and Applications 3, 21 (2019) | 10.1038/s41699-019-0103-9 Structural prediction of stabilized atomically thin tin layersExterner Link
J.A. Flores-Livas, R. Sarmiento-Pérez, S. Botti, S. Goedecker, M.A.L. Marques J. Phys. Mater. 2 025003 (2019) | 10.1088/2515-7639/ab083e Rare-earth magnetic nitride perovskitesExterner Link
J. Schmidt, M.R.G. Marques, S. Botti, M.A.L. Marques npj Computational Materials 5, Article number: 83 (2019) | 10.1038/s41524-019-0221-0 Recent advances and applications of machine learning in solid-state materials scienceExterner Link
I. Guilhon, M. Marques, L.K. Teles, M. Palummo, O. Pulci, S. Botti, and F. Bechstedt Phys. Rev. B 99, 161201 (2019) | 10.1103/PhysRevB.99.161201 Out-of-plane excitons in two-dimensional crystalsExterner Link
Friedhelm Bechstedt and Jürgen Furthmüller Appl. Phys. Lett. 114, 122101 (2019) | doi.org/10.1063/1.5084324 Influence of screening dynamics on excitons in GaExterner Link2,OExterner Link3polymorphsExterner Link
Conor Hogan, Svetlana Suchkova, Friedhelm Bechstedt, Eugen Speiser, Sandhya Chandola, Norbert Esser Phys. Status Solidi B, 1800653 (2019) | 10.1002/pssb.201800653 Organic Molecule Adsorption on Stepped Si–Au Surfaces: Role of Functional Group on Geometry and Electronic StructureExterner Link
C. Rödl, J. Furthmüller, J.R. Suckert, V. Armuzza, F. Bechstedt, and S. Botti Phys. Rev. Materials 3, 034602 (2019) | 10.1103/PhysRevMaterials.3.034602 Accurate electronic and optical properties of hexagonal germanium for optoelectronic applicationsExterner Link
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2018
Abderrezak Belabbes and Friedhelm Bechstedt Phys. Status Solidi B 256, 1800238 (2018) | 10.1002/pssb.201800238 Forbidden Band-Edge Excitons of Wurtzite-GaP:A Theoretical ViewExterner Link
S. Körbel, P. Boulanger, X. Blase, M.A.L. Marques, and S. Botti Eur. Phys. J. B 91, 215. (2018) | 10.1140/epjb/e2018-90206-6 Size-dependent optical absorption of Cu2ZnSn(Se,S)4 quantum dot sensitizers from ab initio many-body methods zur PublikationExterner Link
Mahfujur Rahaman, Mousa Bejani, Georgeta Salvan, Santos A Lopez-Rivera, Olivia Pulci, Friedhelm Bechstedt and Dietrich R T Zahn Semiconductor Science and Technology 33 125008 (2018) | doi.org / 10.1088 / 1361-6641 / aae4c7 Vibrational properties of GaSe: a layer dependent study from experiments to theoryExterner Link
Prete, Maria Stella and Pulci, Olivia and Bechstedt, Friedhelm Phys. Rev. B 98, 235431 (2018) | 10.1103/PhysRevB.98.23543 Strong in- and out-of-plane excitons in two-dimensional InN nanosheetsExterner Link
Davide Grassano, Friedhelm Bechstedt, and Olivia Pulci Journal of Applied Physics, Vol.124, Issue 20, 205110 (2018) | 10.1063/1.5055202 Ab initio optical and energy loss spectra of transition metal monopnictides TaAs, TaP, NbAs, and NbPExterner Link
C. Nenstiel, G. Callsen, F. Nippert, T. Kure, S. Schlichting, N. Jankowski, M.P. Hoffmann, A. Dadgar, S. Fritze, A. Krost, M.R. Wagner, A. Hoffmann & F. Bechstedt Communications Physics 1,38 (2018) | 10.1038/s42005-018-0033-4 Electronic excitations stabilized by a degenerate electron gas in semiconductorsExterner Link
L. Gagliano, M. Kruijsse, J. D. D. Schefold, A. Belabbes, M. A. Verheijen, S. Meuret, S. Koelling, A. Polman, F. Bechstedt, J.E.M. Haverkort, and E.P.A.M. Bakkers NanoLett. 2018, 18, 3543-3549 (2018) | 10.1021/acs.nanolett.8b00621 Efficient Green Emission from Wurtzite AlxIn1 − xP Nanowires zur PublikationExterner Link
Bechstedt, Friedhelm Phys. Rev. B 97, 241109 (2018) | 10.1103/PhysRevB.97.241109 Correlation beyond the random phase approximation: A consistent many-body perturbation theory approachExterner Link
Petersen, J. and Bechstedt, F. and Furthmüller, and L. M. Scolfaro Phys. Rev. B 97, 195129 (2018) | 10.1103/PhysRevB.97.195129 Spontaneous symmetry breaking and electronic and dielectric properties in commensurate La7/4Sr1/4CuO4 and La5/3Sr1/3NiO4 zur PublikationExterner Link
Davide Grassano, Olivia Pulci , Adriano Mosca Conte & Friedhelm Bechstedt ScIentIfIc REPORTS, 8, 3534 (2018) | 10.1038/s41598-018-21465-z Validity of Weyl fermion picture for transition metals monopnictides TaAs, TaP, NbAs, and NbP from ab initio studiesExterner Link
Svetlana Suchkova, Conor Hogan, Friedhelm Bechstedt, Eugen Speiser, and Norbert Esser PHYSICAL REVIEW B 97, 045417 (2018) | 10.1103/PhysRevB.97.045417 Selective adsorption of toluene-3,4-dithiol on Si(553)-Au surfacesExterner Link
C. Hogan, O. Pulci, P. Gori , F. Bechstedt, D. S. Martin, E. E. Barritt, A. Curcella, G. Prevot, and Y. Borensztein PHYSICAL REVIEW B 97 , 195407 (2018) 10.1103/PhysRevB.97.195407 Optical properties of silicene, Si/Ag(111), and Si/Ag(110)Externer Link
P. Borlido, C. Rödl, M.A.L. Marques and S. Botti 2D Mater. 5, 035010 (2018) | 10.1088/2053-1583/aab9ea The ground state of two-dimensional siliconExterner Link
J. Schmidt, L. Chen, S. Botti and M.A.L. Marques The Journal of Chemical Physics 148, 241728 (2018) | 10.1063/1.5020223 Predicting the stability of ternary intermetallics with density functional theory and machine learningExterner Link
Daniel S. Koda, Friedhelm Bechstedt, Marcelo Marques, and Lara K. Teles Phys. Rev. B 97, 165402 – Published 3 April (2018) | 10.1103/PhysRevB.97.165402 Trends on band alignments: Validity of Anderson's rule in SnSExterner Link2- and SnSeExterner Link2-based van der Waals heterostructuresExterner Link
S. Körbel, M.A.L. Marques and S. Botti J. Mater. Chem. A 6, 6463-6475 (2018) | 10.1039/C7TA08992A Stable hybrid organic-inorganic halide perovskites for photovoltaics from ab-initio high-throughput calculationsExterner Link
J. Shi, W. Cui, S. Botti and M.A.L. Marques Phys. Rev. Mater. 2, 023604 (2018) | 10.1103/PhysRevMaterials.2.023604 Nitrogen-hydrogen-oxygen ternary phase diagram: New phases at high pressure from structural predictionExterner Link
Victor Balédent, Tiago T. F. Cerqueira, Rafael Sarmiento-Pérez, Abhay Shukla, Christophe Bellin, Marino Marsi, Jean-Paul Itié, Matteo Gatti, Miguel A. L. Marques, Silvana Botti, and Jean-Pascal Rueff Phys. Rev. B 97, 024107 (2018) | 10.1103/PhysRevB.97.024107 High-pressure phases of VOExterner Link2from the combination of Raman scattering and ab initio structural searchExterner Link
Pedro Borlido, Miguel A. L. Marques, and Silvana Botti J. Chem. Theory Comput. 14, 939-947 (2018) | 10.1021/acs.jctc.7b00853 Local hybrid density functional for interfacesExterner Link
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2017
Filipe Matusalem, Daniel S. Koda, Friedhelm Bechstedt, Marcelo Marques & Lara K. Teles Scientific REPORTS 7, 15700 (2017) | 10.1038/s41598-017-15610-3 Deposition of topological silicene, germanene and stanene on graphene-covered SiC substratesExterner Link
R.S. Alencar, Wenwen Cui, A.C. Torres-Dias, Tiago F.T. Cerqueira, Silvana Botti, Miguel A.L.Marques, O.P. Ferreira, Ch Laurent, A. Weibel, D. Machon, D.J. Dunstan, A.G. Souza Filho, A. San-Miguel ScienceDirect, Volume 125, December 2017, Pages 429-436 (2017) | 10.1016/j.carbon.2017.09.044 Pressure-induced radial collapse in few-wall carbon nanotubes: A combined theoretical and experimental study R.S. Alencar, Wenwen Cui, A.C. Torres-Dias, Tiago F.T. Cerqueira, Silvana Botti, Miguel A.L.Marques, O.P. Ferreira, Ch LExterner Link
I. Guilhon , F. Bechstedt, Silvana Botti , M. Marques, and L. K. Teles The Journal of Physical Chemistry C (2017) | 10.1021/acs.jpcc.7b09513 Chemically Tunable Properties of Graphene Covered Simultaneously with Hydroxyl and Epoxy GroupsExterner Link
M. B. Rota, A. S. Ameruddin, J. Wong-Leung, A. Belabbes, Qiang Gao, A. Miriametro, F. Mura, Hark Hoe Tan, A. Polimeni, F. Bechstedt, C. Jagadish and M. Capizzi J. Phys. Chem. C, 121, 16650−16656 (2017) | 10.1021/acs.jpcc.7b05482 Critical Temperature for the Conversion from Wurtzite to Zincblende of the Optical Emission of InAs NanowiresExterner Link
P. Borlido, C. Steigemann, N.N. Lathiotakis, M.A.L. Marques, S. Botti 2D Mater. 4, 045009 (2017) | 10.1088/2053-1583/aa85c6 Structural prediction of two-dimensional materials under strainExterner Link
Abraao C. Torres-Dias, Tiago F.T. Cerqueira, Wenwen Cui, Miguel A.L. Marques, Silvana Botti, Denis Machon, Markus A. Hartmann, Yiwei Sun, David J. Dunstan, Alfonso San-Miguel ScienceDirect, Volume 123, October 2017, Pages 145-150 (2017) | 10.1016/j.carbon.2017.07.036 From mesoscale to nanoscale mechanics in single-wall carbon nanotubesExterner Link
Guilhon, F. Bechstedt, Silvana Botti, M. Marques, and L. K. Teles PHYSICAL REVIEW B95, 245427 (2017) | 10.1103/PhysRevB.95.245427 Thermodynamic, electronic, and optical properties of graphene oxide: A statistical ab initio approachExterner Link
Daniel S. Koda, Friedhelm Bechstedt, Marcelo Marques, Lara K. Teles Journal of Electronic Materials, July 2017, Volume 46, Issue 7, pp 3910–3916 (2017) | 10.1007/s11664-016-5037-9 Coincidence Lattices and Interlayer Twist in van der Waals Heterostructures: Application of the Coincidence Lattice Method on hBN/MoSeExterner Link2Heterobilayer SystemsExterner Link
R.B. Wang, S. Körbel, S. Saha, S. Botti, N.V. Skorodumova J. Phys. Chem. C 121, 9528–9536 (2017) | 10.1021/acs.jpcc.6b11461 Structure and Optical Properties of Small (TiOExterner Link2)Externer LinknNanoparticles, n = 21–24Externer Link
J. Schmidt, J. Shi, P. Borlido, L. Chen, S. Botti, and M.A. L. Marques Chem. Mater., Just Accepted Manuscript (2017) | 10.1021/acs.chemmater.7b00156 Predicting the thermodynamic stability of solids combining density functional theory and machine learningExterner Link
Adriano Mosca Conte, Olivia Pulci & Friedhelm Bechstedt Scientific Reports 7, 45500 (2017) | 10.1038/srep45500 Electronic and optical properties of topological semimetal CdExterner Link3AsExterner Link2
Daniel S. Koda, Friedhelm Bechstedt, Marcelo Marques, and Lara K. Teles J.Phys.Chem.C 2017, 121, 3862 - 3869 (2017) | 10.1021/acs.jpcc.6b10976 Tuning Electronic Properties and Band Alignments of Phosphorene Combined With MoSeExterner Link2and WSeExterner Link2
J. Shi, T.F.T. Cerqueira, W. Cui, F. Nogueira, S. Botti, M.A.L. Marques Scientific Reports 7, 43179 (2017) | 10.1038/srep43179 High-throughput search of ternary chalcogenides for p-type transparent electrodesExterner Link
D. Liu, X. Li, P.M. de Castro Borlido, S. Botti, R. Schmechel and M. Rettenmayr Scientific Reports 7, 43611 (2017) | 10.1038/srep43611 Anisotropic layered BiExterner Link2TeExterner Link3-InExterner Link2TeExterner Link3composites: control of interface density for tuning of thermoelectric propertiesExterner Link
I. Guilhon, M. Marques, L. K. Teles, and F. Bechstedt Phys. Rev. B 95, 035407 (2017) | 10.1103/PhysRevB.95.035407 Optical absorbance and band-gap engineering of (BN)Externer Link1−x(CExterner Link2)Externer Linkxtwo-dimensional alloys: Phase separation and composition fluctuation effectsExterner Link
C. A. Ataide, R. R. Pelá, M. Marques, L. K. Teles, J. Furthmüller, and F. Bechstedt Phys. Rev. B 95, 045126 (2017) | 10.1103/PhysRevB.95.045126 Fast and accurate approximate quasiparticle band structure calculations of ZnO, CdO, and MgO polymorphsExterner Link
Maria Stella Prete, Adriano Mosca Conte, Paola Gori, Friedhelm Bechstedt, and Olivia PulciApplied Physics Letters Vol.110, Issue 1 (2017) | 10.1063/1.4973753 Tunable electronic properties of two-dimensional nitrides for light harvesting heterostructuresExterner Link
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2016
S. Rigamonti, S. Botti, V. Veniard, C. Draxl, L. Reining, and F. Sottile, Phys. Rev. Lett. 117, 159702 (2016) Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration SchemeExterner Link
S. Assali, J. Greil, I. Zardo, A. Belabbes, M.W.A. de Moor, S. Koelling, P. M. Koenraad, F. Bechstedt, E.P.A.M. Bakkers, and J.E.M. Haverkort, J. of Appl. Phys. 120(4):044304(2016) Optical study of the band structure of wurtzite GaP nanowiresExterner Link
L. Gagliano, A. Belabbes, M. Albani, S. Assali, M. A. Verheijen, L. Miglio, F. Bechstedt, J. E. M. Haverkort, and E. P. A. M. Bakkers, NanoLett. 16, 7930 − 7936 (2016) Pseudodirect to Direct Compositional Crossover in Wurtzite GaP/ InxGa1−xP Core − Shell Nanowires Zur PublikationExterner Link
Filipe Matusalem, Friedhelm Bechstedt, Marcelo Marques, and Lara K. Teles, PHYSICAL REVIEW B 94, 241403(R) (2016) Quantum spin Hall phase in stanene-derived overlayers on passivated SiC substratesExterner Link
A. Belabbes, G. Bihlmayer F. Bechstedt S. Blügel and A. Manchon, PRL 117, 247202 (2016) Hund’s Rule-Driven Dzyaloshinskii-Moriya Interaction at 3d-5d InterfacesExterner Link
Lars Matthes, Olivia Pulci, and Friedhelm Bechstedt, PHYSICAL REVIEW B 94 , 205408 (2016) Influence of out-of-plane response on optical properties of two-dimensional materials: First principles approachExterner Link
S. Hartnauer, S. Körbel, M.A.L. Marques, S. Botti, P. Pistor, and R. Scheer, APL Mater. 4, 070701 (2016) Stable single-phase Zn-rich Cu2ZnSnSe4 through In doping Zur PublikationExterner Link
W. Cui, T.F.T. Cerqueira, S. Botti, M.A.L. Marques, and A. San-Miguel, Phys. Chem. Chem. Phys. 18, 19926-19932 (2016) Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressureExterner Link
Silvana Botti, Univ.-Prof. Dr.
Martin Keller
Nico Kawashima
Sabine Körbel, Dr.
Jakob Wolff