Zobrazeno 1 - 10
of 145
pro vyhledávání: '"Gian‐Marco Rignanese"'
Autor:
Nicolas Roisin, Guillaume Brunin, Gian-Marco Rignanese, Denis Flandre, Jean-Pierre Raskin, Samuel Poncé
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-11 (2024)
Abstract Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform first-principles calculations to explore the variations of the mo
Externí odkaz:
https://doaj.org/article/7ada9c1c34df4749a2097875649d6011
Autor:
Victor Trinquet, Francesco Naccarato, Guillaume Brunin, Guido Petretto, Ludger Wirtz, Geoffroy Hautier, Gian-Marco Rignanese
Publikováno v:
Scientific Data, Vol 11, Iss 1, Pp 1-10 (2024)
Abstract Optical materials play a key role in enabling modern optoelectronic technologies in a wide variety of domains such as the medical or the energy sector. Among them, nonlinear optical crystals are of primary importance to achieve a broader ran
Externí odkaz:
https://doaj.org/article/2326beaeefe947e4be4bc14acab109aa
Publikováno v:
Materials Genome Engineering Advances, Vol 2, Iss 3, Pp n/a-n/a (2024)
Abstract Machine‐learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of ab initio quality over very large time and length scales. More recentl
Externí odkaz:
https://doaj.org/article/e0d90a29f08d4a2083493453f7f92bd3
Autor:
John C. Thomas, Wei Chen, Yihuang Xiong, Bradford A. Barker, Junze Zhou, Weiru Chen, Antonio Rossi, Nolan Kelly, Zhuohang Yu, Da Zhou, Shalini Kumari, Edward S. Barnard, Joshua A. Robinson, Mauricio Terrones, Adam Schwartzberg, D. Frank Ogletree, Eli Rotenberg, Marcus M. Noack, Sinéad Griffin, Archana Raja, David A. Strubbe, Gian-Marco Rignanese, Alexander Weber-Bargioni, Geoffroy Hautier
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-10 (2024)
Abstract Point defects in two-dimensional materials are of key interest for quantum information science. However, the parameter space of possible defects is immense, making the identification of high-performance quantum defects very challenging. Here
Externí odkaz:
https://doaj.org/article/47f18c8267ef4b4aaef3c2384dba21c9
Autor:
Zhenkun Yuan, Diana Dahliah, Romain Claes, Andrew Pike, David P. Fenning, Gian-Marco Rignanese, Geoffroy Hautier
Publikováno v:
PRX Energy, Vol 3, Iss 3, p 033008 (2024)
The chalcogenide perovskite BaZrS_{3} has attracted much attention as a promising solar absorber for thin-film photovoltaics. Here we use first-principles calculations to evaluate its carrier transport and defect properties. We find that BaZrS_{3} ha
Externí odkaz:
https://doaj.org/article/cb4ba52747e9417289cac1deee25fc01
Autor:
Luca M. Ghiringhelli, Carsten Baldauf, Tristan Bereau, Sandor Brockhauser, Christian Carbogno, Javad Chamanara, Stefano Cozzini, Stefano Curtarolo, Claudia Draxl, Shyam Dwaraknath, Ádám Fekete, James Kermode, Christoph T. Koch, Markus Kühbach, Alvin Noe Ladines, Patrick Lambrix, Maja-Olivia Himmer, Sergey V. Levchenko, Micael Oliveira, Adam Michalchuk, Ronald E. Miller, Berk Onat, Pasquale Pavone, Giovanni Pizzi, Benjamin Regler, Gian-Marco Rignanese, Jörg Schaarschmidt, Markus Scheidgen, Astrid Schneidewind, Tatyana Sheveleva, Chuanxun Su, Denis Usvyat, Omar Valsson, Christof Wöll, Matthias Scheffler
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-18 (2023)
The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of the FAIR-dat
Externí odkaz:
https://doaj.org/article/c5132f969ded4c5aa917101c568fd951
Autor:
Danny Broberg, Kyle Bystrom, Shivani Srivastava, Diana Dahliah, Benjamin A. D. Williamson, Leigh Weston, David O. Scanlon, Gian-Marco Rignanese, Shyam Dwaraknath, Joel Varley, Kristin A. Persson, Mark Asta, Geoffroy Hautier
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-12 (2023)
Abstract Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local fun
Externí odkaz:
https://doaj.org/article/5b94429270634a6abff3072a90556b10
A simple denoising approach to exploit multi-fidelity data for machine learning materials properties
Publikováno v:
npj Computational Materials, Vol 8, Iss 1, Pp 1-13 (2022)
Abstract Machine-learning models have recently encountered enormous success for predicting the properties of materials. These are often trained based on data that present various levels of accuracy, with typically much less high- than low-fidelity da
Externí odkaz:
https://doaj.org/article/d1e5514a51a44cd78b9ddd1163645fd4
Autor:
Tanguy Colleu, Adam Fekete, Xavier Gonze, Alexandre Cloots, Vincent Liégeois, Gian-Marco Rignanese, Luc Henrard
Publikováno v:
JPhys Photonics, Vol 6, Iss 2, p 025003 (2024)
Surface enhanced infrared absorption (SEIRA) is an experimental method where trace amount of a compound can be detected with high sensibility. This high detection sensibility is the result of the interaction of the molecules with a localized plasmon,
Externí odkaz:
https://doaj.org/article/124d7202b5854bb8aad03c15605e1090
Autor:
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu, Xiaoyu Yang
Publikováno v:
Scientific Data, Vol 8, Iss 1, Pp 1-10 (2021)
Abstract The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the s
Externí odkaz:
https://doaj.org/article/195f6a32cdad4e099318119238e9d978