Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Tiago F T Cerqueira"'
Publikováno v:
Machine Learning: Science and Technology, Vol 5, Iss 4, p 045019 (2024)
One of the major challenges in the development of universal machine learning interatomic potentials is accurately reproducing phonon properties. This issue appears to arise from the limitations of available datasets rather than the models themselves.
Externí odkaz:
https://doaj.org/article/cf7cfbc039d447e181062cefe9c582ac
Autor:
Rafael Sarmiento-Pérez, Tiago F T Cerqueira, Irais Valencia-Jaime, Maximilian Amsler, Stefan Goedecker, Silvana Botti, Miguel A L Marques, Aldo H Romero
Publikováno v:
New Journal of Physics, Vol 15, Iss 11, p 115007 (2013)
Intermetallic compounds made of alkali metals and gold have intriguing electronic and structural properties that have not been extensively explored. We perform a systematic study of the phase diagram of one binary system belonging to this family, nam
Externí odkaz:
https://doaj.org/article/6c51d042c21f40e994b1c86d4696a8ac
Publikováno v:
npj Computational Materials, Vol 8, Iss 1, Pp 1-10 (2022)
Abstract We present a comprehensive theoretical study of conventional superconductivity in cubic antiperovskites materials with composition XYZ3 where X and Z are metals, and Y is H, B, C, N, O, and P. Our starting point are electron–phonon calcula
Externí odkaz:
https://doaj.org/article/07b6d5f74a0547b1bce2aabdbe2cf45d
Publikováno v:
Scientific Data, Vol 9, Iss 1, Pp 1-8 (2022)
Measurement(s) optimized geometry (PBESol) • total energy (PBESol, Scan) • bandgap (PBESol, Scan) Technology Type(s) Density functional theory (VASP) Factor Type(s) Exchange correlation functional • Crystal structure
Externí odkaz:
https://doaj.org/article/feb65a44dab642fcb51a19533f5e4485
Autor:
Jonathan Schmidt, Noah Hoffmann, Hai‐Chen Wang, Pedro Borlido, Pedro J. M. A. Carriço, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques
Publikováno v:
Advanced Materials.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::380c9c78d6ea48e5bab2948e10b6f810
https://doi.org/10.1002/adma.202210788
https://doi.org/10.1002/adma.202210788
Publikováno v:
Scientific data. 9(1)
In the past decade we have witnessed the appearance of large databases of calculated material properties. These are most often obtained with the Perdew-Burke-Ernzerhof (PBE) functional of density-functional theory, a well established and reliable tec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::a794f5c65a67e285748861492bae19c1
https://pubmed.ncbi.nlm.nih.gov/35236866
https://pubmed.ncbi.nlm.nih.gov/35236866
Autor:
Tiago F. T. Cerqueira, Alfonso San-Miguel, Abraao C. Torres-Dias, Wenwen Cui, Christophe Laurent, David J. Dunstan, Denis Machon, Miguel A. L. Marques, Silvana Botti, Rafael S. Alencar, Alicia Weibel, Odair Pastor Ferreira, A. G. Souza Filho
Publikováno v:
Carbon
Carbon, Elsevier, 2017, 125, pp.429-436. ⟨10.1016/j.carbon.2017.09.044⟩
Carbon, Elsevier, 2017, 125, pp.429-436. ⟨10.1016/j.carbon.2017.09.044⟩
International audience; We study the pressure induced collapse of single-, double- and triple-wall carbon nanotubes. Theoretical simulations were performed using density-functional tight-binding theory. For tube walls separated by the graphitic dista
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43d2704be000fafe41f4d883e2dbe460
https://oatao.univ-toulouse.fr/20999/
https://oatao.univ-toulouse.fr/20999/
Autor:
Fernando Nogueira, Rafael Sarmiento-Pérez, Miguel A. L. Marques, Silvana Botti, Tiago F. T. Cerqueira, Maximilian Amsler
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11, pp.3955-3960. ⟨10.1021/acs.jctc.5b00212⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11, pp.3955-3960. ⟨10.1021/acs.jctc.5b00212⟩
The dream of any solid-state theorist is to be able to predict new materials with tailored properties from scratch, i.e., without any input from experiment. Over the past decades, we have steadily approached this goal. Recent developments in the fiel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::948fc6c6c1e549bbeb248638225217b1
https://doi.org/10.1021/acs.jctc.5b00212
https://doi.org/10.1021/acs.jctc.5b00212
Autor:
Stefan Goedecker, Silvana Botti, Miguel A. L. Marques, Tiago F. T. Cerqueira, Maximilian Amsler, Sun Lin
Publikováno v:
Chemistry of Materials
Chemistry of Materials, American Chemical Society, 2015, 27, pp.4562-4573. ⟨10.1021/acs.chemmater.5b00716⟩
Chemistry of Materials, American Chemical Society, 2015, 27, pp.4562-4573. ⟨10.1021/acs.chemmater.5b00716⟩
We use ab initio global structural prediction, and specifically the minima hopping method combined with high-throughput calculations, to explore the periodic table in search of novel oxide phases. In total, we study 183 different compositions of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf38ff152bc1fef3b77a0048828972cd
https://doi.org/10.1021/acs.chemmater.5b00716
https://doi.org/10.1021/acs.chemmater.5b00716
Autor:
Tiago F. T. Cerqueira, Fernando Nogueira, Jingming Shi, Wenwen Cui, Miguel A. L. Marques, Silvana Botti
Publikováno v:
Scientific Reports
Repositório Científico de Acesso Aberto de Portugal
Repositório Científico de Acesso Aberto de Portugal (RCAAP)
instacron:RCAAP
Repositório Científico de Acesso Aberto de Portugal
Repositório Científico de Acesso Aberto de Portugal (RCAAP)
instacron:RCAAP
Delafossite crystals are fascinating ternary oxides that have demonstrated transparent conductivity and ambipolar doping. Here we use a high-throughput approach based on density functional theory to find delafossite and related layered phases of comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e03a49a04755a290a019b8f48aa36e69
http://europepmc.org/articles/PMC5339873
http://europepmc.org/articles/PMC5339873