J
Juan María García-Lastra
Researcher at Technical University of Denmark
Publications - 115
Citations - 4484
Juan María García-Lastra is an academic researcher from Technical University of Denmark. The author has contributed to research in topics: Density functional theory & Jahn–Teller effect. The author has an hindex of 32, co-authored 109 publications receiving 3925 citations. Previous affiliations of Juan María García-Lastra include University of Cantabria & University of the Basque Country.
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Graphene on metals: A van der Waals density functional study
Marco Vanin,Jens Jørgen Mortensen,André K. Kelkkanen,Juan María García-Lastra,Kristian Sommer Thygesen,Karsten Wedel Jacobsen +5 more
TL;DR: In this paper, the van der Waals density functional (vdW-DF) was used to study the adsorption of graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and Al(111) surfaces.
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Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers
Federico Calle-Vallejo,José I. Martínez,Juan María García-Lastra,Philippe Sautet,David Loffreda +4 more
TL;DR: The trends in the adsorption energies of small oxygen- and hydrogen-containing adsorbates on Pt nanoparticles of various sizes and on extended surfaces were analyzed through DFT calculations by making use of the generalized coordination numbers of the surface sites, and it was shown that an approximate equivalence exists between generalized coordinationNumbers and d-band centers.
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Self-energy and excitonic effects in the electronic and optical properties of TiO 2 crystalline phases
Letizia Chiodo,Letizia Chiodo,Juan María García-Lastra,Amilcare Iacomino,Amilcare Iacomino,Stefano Ossicini,Jin Zhao,Hrvoje Petek,Angel Rubio +8 more
TL;DR: In this article, a unified ab initio study of electronic and optical properties of TiO rutile and anatase phases with a combination of density-functional theory and many-body perturbation-theory techniques is presented.
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Bandgap calculations and trends of organometal halide perovskites
TL;DR: In this paper, the authors performed electronic structure calculations of 240 perovskites composed of Cs, CH3NH3, and HC(NH2)2 as A-cation, Sn and Pb as B-ion, and a combination of Cl, Br, and I as anions.
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Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces
Federico Calle-Vallejo,José I. Martínez,Juan María García-Lastra,Jan Rossmeisl,Marc T. M. Koper +4 more
TL;DR: It is demonstrated here that scalability is not exclusive to adsorbed atoms and their hydrogenated species but rather a general phenomenon between any set of adsorbates bound similarly to the surface.