Publikationen der Gruppe Botti

M. Keller, A. Belabbes, J. Furthmüller, F. Bechstedt, und S. Botti, "First-principles insight in structure-property relationships of hexagonal Si and Ge polytypes", Phys. Rev. Materials 7, 064601(2023), DOI 10.1103/PhysRevMaterials.7.064601Externer Link

G. Cappellini, J. Furthmüller, F. Bechstedt, und 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(2), 539 (2023). DOI 10.3390/sym15020539Externer Link

P. Borlido, F. Bechstedt, S. Botti, und C. Rödl, "Ensemble averages of ab initio optical, transport, and thermoelectric properties of hexagonal Si_xGe_1−x alloys", Phys. Rev. Mater. 7, 014602  (2023).  DOI 10.1103/PhysRevMaterials.7.014602Externer Link

M. Seifert, E. Krüger, M.S. Bar, S. Merker, H. v. Wenckstern, H. Krautscheid, M. Grundmann, C. Sturm, und S. Botti, "Dielectric function of CuBr_xI_1−x alloy thin films",  Phys. Rev. Mater. 6, 124601 (2022). DOI 10.1103/PhysRevMaterials.6.124601Externer Link Externer Link

M. Bejani, O. Pulci, N. Karimi, E. Cannuccia, und F. Bechstedt, "Electronic structure, vibrational properties, and optical spectra of two- and three-dimensional hexagonal InSe: Layer-dependent ab initio calculations", Phys. Rev. Mater. 6, 115201 (2022). DOI 10.1103/PhysRevMaterials.6.115201Externer Link

A. Ghosh, S. Jana, T. Rauch, F. Tran, M.A.L. Marques, S. Botti, L.A. Constantin, M.K. Niranjan, und P. Samal, "Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study", J. Chem. Phys. 157, 124108 (2022). DOI 10.1063/5.0111693Externer Link

L. Sun, M.A.L. Marques, und S. Botti, "Prediction and Characterization of Graphitic Structures at Diamond Grain Boundaries", J. Phys. Chem. C 126 (35), 15019-15029 (2022). DOI 10.1021/acs.jpcc.2c03788Externer Link

P. Borlido, J. Schmidt, H.C. Wang, S. Botti, und M. A. L. Marques, "Computational screening of materials with extreme gap deformation potentials", npj Comput. Mater. 8, 1-10 (2022). DOI 10.1038/s41524-022-00811-wExterner Link

K. Gao, W. Cui, Q. Wang, J. Hao, J. Shi, S. Botti, M. A. L. Marques, und Y. Li, "Superconductivity in S-rich phases of lanthanum sulfide under high pressure", Phys. Rev. Materials 6, 064801(2022). DOI 10.1103/PhysRevMaterials.6.064801Externer Link

R. Hussein, J.Schmidt, T. Barros, M. A. L. Marques, und S. Botti, "Machine-learning correction to density-functional crystal structure optimization", MRS Bull. 47, 765–771 (2022). DOI 10.1557/s43577-022-00310-9Externer Link

A. Belabbes, S. Botti, und F. Bechstedt, "Band lineup at hexagonal Si_xGe_1−x/Si_yGe_1−y alloy interfaces", Phys. Rev. B 106, 085303 (2022). DOI 10.1103/PhysRevB.106.085303Externer Link

J. Schmidt, H.-C. Wang, T. F. T. Cerqueira, S. Botti, und M.A. L. Marques, "A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals", Scientific Data 9, 64 (2022). DOI 10.1038/s41597-022-01177-wExterner Link

H. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M. A. L. Marques, M. Boley, M. Scheffler, M. Todorov, P. Rinke, und C. Oses, "Roadmap on Machine Learning in electronic structure", Struct. 4, 023004 (2022). DOI 10.1088/2516-1075/ac572fExterner Link

A. Belabbes, F. Bechstedt, und S. Botti, "Giant optical oscillator strengths in perturbed hexagonal germanium", Phys. Status Solidi RRL 16, 2100555 (2022). DOI 10.1002/pssr.202100555Externer Link

G. Badawy, B.Zhang, T. Rauch, J. Momand, S. Koelling, J. Jung, S. Gazibegovic, O. Moutanabbir, B. J. Kooi, S. Botti, M. A. Verheijen, S. M. Frolov, und E. P. A. M. Bakkers, "Electronic Structure and Epitaxy of CdTe Shells on InSb Nanowires", Adv. Sci., 2105722 (2022). DOI 10.1002/advs.202105722Externer Link

K. Gao, W. Cui, J. Chen, Q. Wang, J. Hao, J. Shi, C. Liu, S. Botti, M. A. L. Marques, und Y. Li, "Superconducting hydrogen tubes in hafnium hydrides at high pressure",  Phys. Rev. B 104, 214511 (2021). DOI 10.1103/PhysRevB.104.214511Externer Link

A. Belabbes, F. Bechstedt, und S. Botti, "Giant Optical Oscillator Strengths in Perturbed Hexagonal Germanium", Phys. Status Solidi RRL2021, 2100555 (2021). DOI 10.1002/pssr.202100555Externer Link

J. Schmidt, L. Pettersson, C. Verdozzi, S. Botti, und M. A. L. Marques, "Crystal graph attention networks for the prediction of stable materials", Science Advances Vol 7, Issue 49, DOI 10.1126/sciadv.abi7948Externer Link 

P. Borlido, J. R. Suckert, J. Furthmüller, F. Bechstedt, S. Botti, und C. Rödl, "From pseudo-direct hexagonal germanium to direct silicon-germanium alloys", Phys. Rev. Materials 5, 114604 (2021). DOI 10.1103/PhysRevMaterials.5.114604Externer Link 

P. Borlido, M. A. L. Marques, und S. Botti, "Bishop`s hat silicene: a planar square silicon bilayer decorated with adatoms", Phys. Chem. Chem. Phys., 2021, 23, 16942-16947 (2021). DOI 10.1039/d1cp01316eExterner Link 

F. Matusalem, F. Bechstedt, I. Guilhon, M. Marques, und L. K. Teles, "DFT-1/2 method applied to 2D topological insulators: fluorinated and hydrogenated group-IV honeycomb systems", Phys. Condens. Matter 33 435501 (2021).  DOI 10.1088/1361-648X/ac1820Externer Link                      

F. Bechstedt, S. Grillo, O. Pulci, und P. Gori, "Thermal properties of Dirac fermions in Xenes: Model studies", Phys. Rev. B 104, 165420 (2021). DOI 10.1103/PhysRevB.104.165420Externer Link 

F. Tran, J. Doumont, L. Kalantari, P. Blaha, T. Rauch, P. Borlido, S. Botti, M.A.L. Marques, A. Patra, S. Jana, und P. Samal, "Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals", J. Chem. Phys. 155, 104103 (2021). DOI 10.1063/5.0059036Externer Link

T. Rauch, F. Munoz, M. A. L. Marques, und S.Botti, "Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials", Phys. Rev. B 104, 064105 (2021). DOI 10.1103/PhysRevB.104.064105Externer Link    

P. Borlido, M.A. L. Marques, und S. Botti, "A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon", J. Phys. Chem. C 2021, 125, 11, 6298-6305 (2021). DOI 10.1021/acs.jpcc.0c10753Externer Link 

M. Seifert, M. Kawashima, C. Rödl, und S. Botti, "Layered CuI: a path to 2D p-type transparent conducting materials", J. Mater. Chem. C 9, 11284-11291 (2021). DOI 10.1039/D1TC02554FExterner Link

H.-C. Wang, J. Schmidt, S. Botti, und M. A. L. Marques, "A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites±", J. Mater. Chem. A, 2021, 9, 8501-8513 (2021). DOI 10.1039/D0TA10781F Externer Link

J. Shi, E. Fonda, S. Botti, M. A. L. Marques, T. Shinmei, T. Irifune, A.-M. Flank, P. Lagarde, A. Polian, J.-P. Itié, und A. San-Miguel, "Halogen molecular modifications at high pressure: the case of iodine±", Phys. Chem. Chem. Phys., 23, 3321-3326 (2021). DOI 10.1039/D0CP05942KExterner Link

T. Rauch, M.A.L. Marques, und S. Botti, "Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke–Johnson Exchange–Correlation Potential", J. Chem. Theory Comput. 17, 4746-4755 (2021). DOI 10.1021/acs.jctc.1c00255Externer Link

L. Sun, M.R.G. Marques, M.A.L. Marques, und S. Botti, "Point defects in hexagonal silicon", Phys. Rev. Mater. 5, 064605 (2021). DOI 10.1103/PhysRevMaterials.5.064605Externer 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, und M.A.Verheijen, "Unveiling Planar Defects in Hexagonal Group IV Materials", Nano Lett. 2021, 3619-3625 (2021). DOI 10.1021/acs.nanolett.1c00683Externer Link

C. Jara, T. Rauch, S. Botti, M. A. L. Marques, A. Norambuena, R. Coto, J. E. Castellanos-Águila, J. R. Maze, und F. Munoz, "First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride", J. Phys. Chem. A 125, 1325-1335 (2021). DOI 10.1021/acs.jpca.0c07339Externer Link

L. Sun, M. A. L. Marques, und S. Botti, "Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction", NATURE COMMUNICATIONS 12, 1-10 (2021). DOI 10.1038/s41467-020-20855-0Externer Link

J. R. Suckert, C. Rödl, J. Furthmüller, F. Bechstedt, und S. Botti, "Efficient strain-induced light emission in lonsdaleite germanium",  Phys. Rev. Materials 5, 024602 (2021). DOI 10.1103/PhysRevMaterials.5.024602Externer Link 

H.-C. Wang, S. Botti, und M.A.L. Marques, "Finding new crystalline compounds using chemical similaritym", NPJ Comput. Mater. 7, 12 (2021). DOI 10.1038/s41524-020-00481-6Externer Link 

H.-C. Wang, S. Botti und M.A.L. Marques, "Predicting stable crystalline compounds using chemical similarity", npj Comput. Mater. 7, 12 (2021). DOI 10.1038/s41524-020-00481-6l similarityExterner Link

C. Ronchi, F.A. 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). DOI 10.1016/j.mtener.2020.100571Externer 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 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

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 Link_2,OExterner Link₃ polymorphsExterner 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

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 Al_xIn_{1 − x}P 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 La_7/4Sr_1/4CuO₄ and La_5/3Sr_1/3NiO₄   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 Link₂ from 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

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 Link₂ Heterobilayer 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 Link_n Nanoparticles, n = 21–24 Externer 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 Link₃ AsExterner Link₂  Externer 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 MoSeExterner Link₂ and 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 Link₃ composites: control of interface density for tuning of thermoelectric properties Externer 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 Link_1−x(CExterner Link₂)Externer Link_x two-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

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/ In_xGa_1−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