A non-orthogonal representation for materials based on chemical similarity

Tiago F.T. Cerqueira, Haichen Wang, Silvana Botti, Miguel Alexandre Lopes Marques:
npj Computational Materials (2026)

Ab initio study of elastic, vibrational, and thermal properties of lonsdaleite SixGe1−x alloys

Pedro Borlido, Friedhelm Bechstedt, Claudia Rödl, Silvana Botti:
Physical Review Materials (2026)

Computational exploration of energy materials: the Zn–As–P ternary phase diagram

Nico Kawashima, Thomas Rölle, Tomáš Rauch, Michael Seifert, Silvana Botti:
JPhys Materials (2026)

Link between graphene features and the resulting functionality of quasi-van der Waals Zn3P2

Thomas Hagger, Helena Rabelo Freitas, Chiara Mastropasqua, Ahmed El Alouani, Stefano Marinoni, Nico Kawashima, Raphaël Lemerle, Kamil Artur Wodzislawski, Didem Dede, Silvana Botti, Maria Chiara Spadaro, Valerio Piazza, Adrien Michon, Jordi Arbiol, Anna Morral:
CrystEngComm (2026)

Universal machine learning potentials under pressure

Antoine Loew, Jonathan Schmidt, Silvana Botti, Miguel Alexandre Lopes Marques:
JPhys Materials (2026)

Enhanced Superconductivity in X4H15 Compounds via Hole-Doping at Ambient Pressure

Kun Gao, Wenwen Cui, Tiago F.T. Cerqueira, Haichen Wang, Silvana Botti, Miguel Alexandre Lopes Marques:
Advanced Science (2025)

Generative AI for crystal structures: a review

Pierre Paul Breuck, Haichen Wang, Gian Marco Rignanese, Silvana Botti, Miguel Alexandre Lopes Marques:
npj Computational Materials (2025)

The maximum Tc of conventional superconductors at ambient pressure

Kun Gao, Tiago F.T. Cerqueira, Antonio Sanna, Yuewen Fang, Đorđe Dangić, Ion Errea, Haichen Wang, Silvana Botti, Miguel Alexandre Lopes Marques:
Nature Communications (2025)

Universal machine learning interatomic potentials are ready for phonons

Antoine Loew, Dewen Sun, Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques:
npj Computational Materials (2025)

Assessing Exchange-Correlation Functionals for Accurate Densities of Solids

Ayoub Aouina, Pedro Borlido, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2024)

Computational prediction and characterization of CuI-based ternary p-type transparent conductors

Michael Seifert, Tomáš Rauch, Miguel A. L. Marques, Silvana Botti:
Journal of Materials Chemistry C (2024)

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Matthew L. Evans, Johan Bergsma, Andrius Merkys, Casper W. Andersen, Oskar B. Andersson, Daniel Beltrán, Evgeny Blokhin, Tara M. Boland, Rubén Castañeda Balderas, Kamal Choudhary, Alberto Díaz Díaz, Rodrigo Domínguez García, Hagen Eckert, Kristjan Eimre, María Elena Fuentes Montero, Adam M. Krajewski, Jens Jørgen Mortensen, José Manuel Nápoles Duarte, Jacob Pietryga, Ji Qi, Felipe de Jesús Trejo Carrillo, Antanas Vaitkus, Jusong Yu, Adam Zettel, Pedro Baptista Castro, Johan Carlsson, Tiago F. T. Cerqueira, Simon Divilov, Hamidreza Hajiyani, Felix Hanke, Kevin Jose, Corey Oses, Janosh Riebesell, Jonathan Schmidt, Donald Winston, Christen Xie, Xiaoyu Yang, Sara Bonella, Silvana Botti, Stefano Curtarolo, Claudia Draxl, Luis Edmundo Fuentes Cobas, Adam Hospital, Zi-Kui Liu, Miguel A. L. Marques, Nicola Marzari, Andrew J. Morris, Shyue Ping Ong, Modesto Orozco, Kristin A. Persson, Kristian S. Thygesen, Chris Wolverton, Markus Scheidgen, Cormac Toher, Gareth J. Conduit, Giovanni Pizzi, Saulius Gražulis, Gian-Marco Rignanese, Rickard Armiento:
Digital Discovery (2024)

Direct bandgap quantum wells in hexagonal Silicon Germanium

Wouter H. J. Peeters, Victor T. Lange, Abderrezak Belabbes, Max C. Hemert, Marvin Marco Jansen, Riccardo Farina, Marvin A. J. Tilburg, Marcel A. Verheijen, Silvana Botti, Friedhelm Bechstedt, Jos. E. M. Haverkort, Erik P. A. M. Bakkers:
Nature Communications (2024)

Improving machine-learning models in materials science through large datasets

Jonathan Schmidt, Tiago F.T. Cerqueira, Aldo H. Romero, Antoine Loew, Fabian Jäger, Hai-Chen Wang, Silvana Botti, Miguel A.L. Marques:
Materials Today Physics (2024)

Ni-Alloyed Copper Iodide Thin Films: Microstructural Features and Functional Performance

Christiane Dethloff, Katrin Thieme, Susanne Selle, Michael Seifert, Sofie Vogt, Daniel Splith, Silvana Botti, Marius Grundmann, Michael Lorenz:
Physica Status Solidi (B) Basic Research (2024)

Prediction of high- Tc superconductivity in ternary actinium beryllium hydrides at low pressure

Kun Gao, Wenwen Cui, Jingming Shi, Artur P. Durajski, Jian Hao, Silvana Botti, Miguel A. L. Marques, Yinwei Li:
Physical Review B (2024)

Band alignment at the strontium germanate interface with silicon

Tomáš Rauch, Pavel Marton, Silvana Botti, Jiří Hlinka:
Physical Review B (2023)

Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI

R. Hildebrandt, M. Seifert, J. George, S. Blaurock, S. Botti, H. Krautscheid, M. Grundmann, C. Sturm:
New Journal of Physics (2023)

Dynamical Franz-Keldysh Effect in Diamond in the Deep Ultraviolet Probed by Transient Absorption and Dispersion Spectroscopy Using a Miniature Beamline

Jan Reislöhner, Xiao Chen, Doyeong Kim, Silvana Botti, Adrian N. Pfeiffer:
Physical Review Letters (2023)

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

Giancarlo Cappellini, Jürgen Furthmüller, Friedhelm Bechstedt, Silvana Botti:
Symmetry (2023)

Ensemble averages of ab initio optical, transport, and thermoelectric properties of hexagonal SixGe1-x alloys

Pedro Borlido, Friedhelm Bechstedt, Silvana Botti, Claudia Rödl:
Physical Review Materials (2023)

Erratum: Band lineup at hexagonal SixGe1-x/SiyGe1-y alloy interfaces (Physical Review B (2022) 106 (085303) DOI: 10.1103/PhysRevB.106.085303)

Abderrezak Belabbes, Silvana Botti, Friedhelm Bechstedt:
Physical Review B (2023)

First-principles insight in structure-property relationships of hexagonal Si and Ge polytypes

Martin Keller, Abderrezak Belabbes, Jürgen Furthmüller, Friedhelm Bechstedt, Silvana Botti:
Physical Review Materials (2023)

Machine-Learning-Assisted Determination of the Global Zero-Temperature Phase Diagram of Materials

Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, Pedro Borlido, Pedro J. M. A. Carriço, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques:
Advanced Materials (2023)

Optical properties of Agx Cu1- x I alloy thin films

Evgeny Krüger, Michael Seifert, Volker Gottschalch, Harald Krautscheid, Claudia S. Schnohr, Silvana Botti, Marius Grundmann, Chris Sturm:
AIP Advances (2023)