Peculiar bond length dependence in (Ag,Cu)GaSe2 alloys and its impact on the bandgap bowing

Hans H. Falk, Stefanie Eckner, Michael Seifert, Konrad Ritter, Sergiu Levcenko, Timo Pfeiffelmann, Edmund Welter, Silvana Botti, William N. Shafarman, Claudia S. Schnohr:
APL Materials (2023)

The dynamical Franz-Keldysh effect in the deep ultraviolet probed by transient absorption and dispersion of diamond

Jan Reislöhner, X. Chen, Doyeong Kim, S. Botti, Adrian N. Pfeiffer:
2023 Conference on Lasers and Electro-Optics Europe and European Quantum Electronics Conference, CLEO/Europe-EQEC 2023 (2023)

Transfer learning on large datasets for the accurate prediction of material properties

Noah Hoffmann, Jonathan Schmidt, Silvana Botti, Miguel A. L. Marques:
Digital Discovery (2023)

A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals

Jonathan Schmidt, Hai-Chen Wang, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques:
Scientific Data (2022)

Band lineup at hexagonal SixGe1-x/SiyGe1-y alloy interfaces

Abderrezak Belabbes, Silvana Botti, Friedhelm Bechstedt:
Physical Review B (2022)

Computational screening of materials with extreme gap deformation potentials

Pedro Borlido, Jonathan Schmidt, Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques:
npj Computational Materials (2022)

Dielectric function of CuBrx I1-x alloy thin films

Michael Seifert, Evgeny Krüger, Michael S. Bar, Stefan Merker, Holger Von Wenckstern, Harald Krautscheid, Marius Grundmann, Chris Sturm, Silvana Botti:
Physical Review Materials (2022)

Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study

Arghya Ghosh, Subrata Jana, Tomáš Rauch, Fabien Tran, Miguel A. L. Marques, Silvana Botti, Lucian A. Constantin, Manish K. Niranjan, Prasanjit Samal:
Journal of Chemical Physics (2022)

Electronic Structure and Epitaxy of CdTe Shells on InSb Nanowires

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:
Advanced Science (2022)

Giant Optical Oscillator Strengths in Perturbed Hexagonal Germanium

Abderrezak Belabbes, Friedhelm Bechstedt, Silvana Botti:
Physica Status Solidi - Rapid Research Letters (2022)

Machine-learning correction to density-functional crystal structure optimization

Robert Hussein, Jonathan Schmidt, Tomás Barros, Miguel A. L. Marques, Silvana Botti:
MRS Bulletin (2022)

Prediction and Characterization of Graphitic Structures at Diamond Grain Boundaries

Lin Sun, Miguel A. L. Marques, Silvana Botti:
Journal of Physical Chemistry C (2022)

Roadmap on Machine learning in electronic structure

H.J. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M.A.L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A.P. Bartók, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K.T. Schütt, J. Westermayr, M. Gastegger, R.J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P.V. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger, L.M. Ghiringhelli:
Electronic Structure (2022)

Superconductivity in S-rich phases of lanthanum sulfide under high pressure

Kun Gao, Wenwen Cui, Qinfang Wang, Jian Hao, Jingming Shi, Silvana Botti, Miguel A. L. Marques, Yinwei Li:
Physical Review Materials (2022)

A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon

Pedro Borlido, Miguel A. L. Marques, Silvana Botti:
Journal of Physical Chemistry C (2021)

A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites

Hai-Chen Wang, Jonathan Schmidt, Silvana Botti, Miguel A. L. Marques:
Journal of Materials Chemistry A (2021)

Absorption mechanism of dopamine/DOPAC-modified TiO2 nanoparticles by time-dependent density functional theory calculations

Costanza Ronchi, Federico A. Soria, Lorenzo Ferraro, Silvana Botti, Cristiana Di Valentin:
Materials Today Energy (2021)

Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals

Fabien Tran, Jan Doumont, Leila Kalantari, Peter Blaha, Tomáš Rauch, Pedro Borlido, Silvana Botti, Miguel A. L. Marques, Abhilash Patra, Subrata Jana, Prasanjit Samal:
Journal of Chemical Physics (2021)

Bishop's hat silicene: A planar square silicon bilayer decorated with adatoms

Pedro Borlido, Miguel A. L. Marques, Silvana Botti:
Physical Chemistry Chemical Physics (2021)

Crystal graph attention networks for the prediction of stable materials

Jonathan Schmidt, Love Pettersson, Claudio Verdozzi, Silvana Botti, Miguel A.L. Marques:
Science Advances (2021)

Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials

Tomáš Rauch, Francisco Munoz, Miguel A. L. Marques, Silvana Botti:
Physical Review B (2021)

Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction

Lin Sun, Miguel A. L. Marques, Silvana Botti:
Nature Communications (2021)

Efficient Light Emission from Hexagonal SiGe

E.M.T. Fadaly, A. Dijksta, J.R. Suckert, D. Ziss, M.A.J.V. Tilburg, C. Mao, Y. Ren, V.T.V. Lange, S. Kölling, M.A. Verheijen, D. Busse, C. Rödl, J. Furthmüller, F. Bechstedt, J. Stangl, J.J. Finley, S. Botti, J.E.M. Haverkort, E.P.A.M. Bakkers:
2021 Silicon Nanoelectronics Workshop, SNW 2021 (2021)

Efficient strain-induced light emission in lonsdaleite germanium

Jens Renè Suckert, Claudia Rödl, Jürgen Furthmüller, Friedhelm Bechstedt, Silvana Botti:
Physical Review Materials (2021)

Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke-Johnson Exchange-Correlation Potential

Tomáš Rauch, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2021)