Investigation of new phases in the Ba-Si phase diagram under high pressure using ab initio structural search

Jingming Shi, Wenwen Cui, José A. Flores-Livas, Alfonso San-Miguel, Silvana Botti, Miguel A.L. Marques:
Physical Chemistry Chemical Physics (2016)

Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure

Wenwen Cui, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques, Alfonso San-Miguel:
Physical Chemistry Chemical Physics (2016)

Novel crystal structures for lithium-silicon alloy predicted by minima hopping method

Irais Valencia-Jaime, Rafael Sarmiento-Pérez, Silvana Botti, Miguel A.L. Marques, M. Amsler, S. Goedecker, Aldo H. Romero:
Journal of Alloys and Compounds (2016)

Prediction and Synthesis of a Non-Zintl Silicon Clathrate

Tiago F.T. Cerqueira, Stéphane Pailhès, Régis Debord, Valentina M. Giordano, Romain Viennois, Jingming Shi, Silvana Botti, Miguel A.L. Marques:
Chemistry of Materials (2016)

Radial collapse of carbon nanotubes for conductivity optimized polymer composites

Félix Balima, Sylvie Le Floch, Christophe Adessi, Tiago F.T. Cerqueira, Nicholas Blanchard, Raúl Arenal, Annie Brûlet, Miguel A.L. Marques, Silvana Botti, Alfonso San-Miguel:
Carbon (2016)

Research Update: Stable single-phase Zn-rich Cu2ZnSnSe4 through in doping

Stefan Hartnauer, Sabine Körbel, Miguel A. L. Marques, Silvana Botti, Paul Pistor, Roland Scheer:
APL Materials (2016)

Rigamonti et al. Reply

Santiago Rigamonti, Silvana Botti, Valérie Veniard, Claudia Draxl, Lucia Reining, Francesco Sottile:
Physical Review Letters (2016)

Stability and electronic properties of new inorganic perovskites from high-throughput: Ab initio calculations

Sabine Körbel, Miguel A. L. Marques, Silvana Botti:
Journal of Materials Chemistry C (2016)

Topological Crystalline Insulator in a New Bi Semiconducting Phase

F. Munoz, M.G. Vergniory, T. Rauch, J. Henk, E.V. Chulkov, I. Mertig, S. Botti, M.A.L. Marques, A.H. Romero:
Scientific Reports (2016)

Detection of Cu2Zn5SnSe8 and Cu2Zn6SnSe9 phases in co-evaporated Cu2ZnSnSe4 thin-films

Torsten Schwarz, Miguel A. L. Marques, Silvana Botti, Marina Mousel, Alex Redinger, Susanne Siebentritt, Oana Cojocaru-Mirédin, Dierk Raabe, Pyuck-Pa Choi:
Applied Physics Letters (2015)

Erratum: Prediction of Stable Nitride Perovskites (Chem. Mater. (2015) 27:17 (5957-5963) DOI: 10.1021/acs.chemmater.5b02026)

Rafael Sarmiento-Pérez, Tiago F. T. Cerqueira, Sabine Körbel, Silvana Botti, Miguel A. L. Marques:
Chemistry of Materials (2015)

Estimating excitonic effects in the absorption spectra of solids: Problems and insight from a guided iteration scheme

Santiago Rigamonti, Silvana Botti, Valérie Veniard, Claudia Draxl, Lucia Reining, Francesco Sottile:
Physical Review Letters (2015)

Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction

Tiago F. T. Cerqueira, Sun Lin, Maximilian Amsler, Stefan Goedecker, Silvana Botti, Miguel A. L. Marques:
Chemistry of Materials (2015)

Low-density silicon allotropes for photovoltaic applications

Maximilian Amsler, Silvana Botti, Miguel A. L. Marques, Thomas J. Lenosky, Stefan Goedecker:
Physical Review B - Condensed Matter and Materials Physics (2015)

Materials Design On-the-Fly

Tiago F. T. Cerqueira, Rafael Sarmiento-Pérez, Maximilian Amsler, F. Nogueira, Silvana Botti, Miguel A. L. Marques:
Journal of Chemical Theory and Computation (2015)

Novel phases of lithium-aluminum binaries from first-principles structural search

Rafael Sarmiento-Pérez, Tiago F. T. Cerqueira, Irais Valencia-Jaime, Maximilian Amsler, Stefan Goedecker, Aldo H. Romero, Silvana Botti, Miguel A. L. Marques:
Journal of Chemical Physics (2015)

Optical properties of Cu-chalcogenide photovoltaic absorbers from self-consistent GW and the Bethe-Salpeter equation

Sabine Körbel, David Kammerlander, Rafael Sarmiento-Pérez, Claudio Attaccalite, Miguel A. L. Marques, Silvana Botti:
Physical Review B - Condensed Matter and Materials Physics (2015)

Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation

Rafael Sarmiento-Pérez, Silvana Botti, Miguel A. L. Marques:
Journal of Chemical Theory and Computation (2015)

Prediction of Stable Nitride Perovskites

Rafael Sarmiento-Pérez, Tiago F. T. Cerqueira, Sabine Körbel, Silvana Botti, Miguel A. L. Marques:
Chemistry of Materials (2015)

Superconductivity in an expanded phase of ZnO: An ab initio study

D. Hapiuk, M.A.L. Marques, P. Mélinon, S. Botti, B. Masenelli, J.A. Flores-Livas:
New Journal of Physics (2015)

Benchmark many-body GW and Bethe-Salpeter calculations for small transition metal molecules

Sabine Körbel, Paul Boulanger, Ivan Duchemin, Xavier Blase, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2014)

Comment on "towards direct-gap silicon phases by the inverse band structure design approach"

Maximilian Amsler, José A. Flores-Livas, Silvana Botti, Miguel A.L. Marques, Stefan Goedecker:
Physical Review Letters (2014)

Density-functional tight-binding study of the collapse of carbon nanotubes under hydrostatic pressure

Tiago F.T. Cerqueira, Silvana Botti, Alfonso San-Miguel, Miguel A.L. Marques:
Carbon (2014)

First-principles predicted low-energy structures of NaSc(BH 4)4

Huan Doan Tran, Maximilian Amsler, Silvana Botti, Miguel A. L. Marques, Stefan Goedecker:
Journal of Chemical Physics (2014)

Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

Rafael Sarmiento-Pérez, Silvana Botti, Claudia S. Schnohr, Iver Lauermann, Angel Rubio, Benjamin Johnson:
Journal of Applied Physics (2014)