Botti Group Publications

Giancarlo Cappellini, Jürgen Furthmüller, Friedhelm Bechstedt and Silvana 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 PublikationExternal 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 Si_xGe_1−x alloys zur Publikation External link

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 CuBr_xI_1-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 calculationsExternal 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 studyExternal 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 BoundariesExternal 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 potentialsExternal 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 pressureExternal 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 optimizationExternal 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 Si_xGe_1−x/Si_yGe_1−y alloy interfaces Zur PublikationExternal 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 functionalsExternal 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 StructureExternal link

A. Belabbes, F. Bechstedt, S. Botti, Phys. Status Solidi RRL 16, 2100555 (2022) Giant optical oscillator strengths in perturbed hexagonal germaniumExternal 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 NanowiresExternal link

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 pressureExternal link

Abderrezak Belabbes, Friedhelm Bechstedt, Silvana Botti, Phys. Status Solidi RRL2021, 2100555 Giant Optical Oscillator Strengths in Perturbed HexagonalGermaniumExternal 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 materialsExternal 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 alloysExternal 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 adatomsExternal 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 systems      External 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 studiesExternal 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 functionalsExternal 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 potentialsExternal 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 SiliconExternal 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 materialsExternal 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± External 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±External 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 PotentialExternal link

L. Sun, M.R.G. Marques, M.A.L. Marques, S. Botti, Phys. Rev. Mater. 5, 064605 (2021) Point defects in hexagonal siliconExternal 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 MaterialsExternal 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 NitrideExternal 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 predictionExternal 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 germaniumExternal 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 similarityExternal link

H.-C. Wang, S. Botti and M.A.L. Marques, npj Comput. Mater. 7, 12 (2021), Predicting stable crystalline compounds using chemical similarityExternal 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 calculationsExternal link

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 learningExternal 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 NbPExternal 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 PublikationExternal 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 potentialExternal 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 nitridesExternal 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‐HalbleiternExternal 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 AlloysExternal link

Tomáš Rauch, Franziska Töpler, Ingrid Mertig Phys. Rev. B 101, 064206 (2020) | 10.1103/PhysRevB.101.064206 Local spin Hall conductivityExternal link

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 interactionExternal 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 principlesExternal 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 substrateExternal 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 vacanciesExternal 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 benzylamineExternal 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 energyExternal 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 heterostructuresExternal 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 ViewExternal 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 iodideExternal 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 searchExternal 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 solidsExternal 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 semiconductorsExternal 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 layersExternal 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 perovskitesExternal 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 scienceExternal 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 crystalsExternal 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 GaExternal link_2,OExternal link₃ polymorphsExternal 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 StructureExternal 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 applicationsExternal link

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 ViewExternal 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 PublikationExternal 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 theoryExternal 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 nanosheetsExternal 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 NbPExternal 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 semiconductorsExternal 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 Al_xIn_{1 − x}P Nanowires zur PublikationExternal 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 approachExternal 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 La_7/4Sr_1/4CuO₄ and La_5/3Sr_1/3NiO₄   zur PublikationExternal 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 studiesExternal 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 surfacesExternal 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)External 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 siliconExternal 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 learningExternal 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 SnSExternal link₂- and SnSeExternal link₂-based van der Waals heterostructuresExternal 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 calculationsExternal 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 predictionExternal 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 VOExternal link₂ from the combination of Raman scattering and ab initio structural searchExternal 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 interfacesExternal link

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 substratesExternal 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 LExternal 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 GroupsExternal 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 NanowiresExternal 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 strainExternal 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 nanotubesExternal 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 approachExternal 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/MoSeExternal link₂ Heterobilayer SystemsExternal 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 (TiOExternal link₂)External link_n Nanoparticles, n = 21–24 External 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 learningExternal link

Adriano Mosca Conte, Olivia Pulci & Friedhelm Bechstedt Scientific Reports 7, 45500 (2017) | 10.1038/srep45500 Electronic and optical properties of topological semimetal CdExternal link₃ AsExternal link₂  External link

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 MoSeExternal link₂ and WSeExternal 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 electrodesExternal 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 BiExternal link₂TeExternal link₃-InExternal link₂TeExternal link₃ composites: control of interface density for tuning of thermoelectric properties External 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)External link_1−x(CExternal link₂)External link_x two-dimensional alloys: Phase separation and composition fluctuation effectsExternal 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 polymorphsExternal 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 heterostructuresExternal link

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 SchemeExternal 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 nanowiresExternal 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/ In_xGa_1−xP Core − Shell Nanowires Zur PublikationExternal 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 substratesExternal 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 InterfacesExternal 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 approachExternal 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 PublikationExternal 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 pressureExternal link