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)

First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride

Cesar Jara, Tomáš Rauch, Silvana Botti, Miguel A. L. Marques, Ariel Norambuena, Raul Coto, J.E. Castellanos-Aguila, Jeronimo R. Maze, Francisco Munoz:
Journal of Physical Chemistry A (2021)

From pseudo-direct hexagonal germanium to direct silicon-germanium alloys

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

Halogen molecular modifications at high pressure: The case of iodine

Jingming Shi, Emiliano Fonda, Silvana Botti, Miguel A. L. Marques, Toru Shinmei, Tetsuo Irifune, Anne-Marie Flank, Pierre Lagarde, Alain Polian, Jean-Paul Itié, Alfonso San-Miguel:
Physical Chemistry Chemical Physics (2021)

Layered CuI: a path to 2D p-type transparent conducting materials

Michael Seifert, Moemi Kawashima, Claudia Rödl, Silvana Botti:
Journal of Materials Chemistry C (2021)

Point defects in hexagonal silicon

Lin Sun, Mário R. G. Marques, Miguel A. L. Marques, Silvana Botti:
Physical Review Materials (2021)

Predicting stable crystalline compounds using chemical similarity

Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques:
npj Computational Materials (2021)

Superconducting hydrogen tubes in hafnium hydrides at high pressure

Kun Gao, Wenwen Cui, Ju Chen, Qinfang Wang, Jian Hao, Jingming Shi, Cailong Liu, Silvana Botti, Miguel A. L. Marques, Yinwei Li:
Physical Review B (2021)

Unveiling Planar Defects in Hexagonal Group IV Materials

Elham M. T. Fadaly, Anna Marzegalli, Yizhen Ren, Lin Sun, Alain Dijkstra, Diego De Matteis, Emilio Scalise, Andrey Sarikov, Marta De Luca, Riccardo Rurali, Ilaria Zardo, Jos E. M. Haverkort, Silvana Botti, Leo Miglio, Erik P. A. M. Bakkers, Marcel A. Verheijen:
Nano Letters (2021)