Zobrazeno 1 - 10
of 464
pro vyhledávání: '"Thygesen, Kristian S."'
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Autor:
Evans, Matthew L., Bergsma, Johan, Merkys, Andrius, Andersen, Casper W., Andersson, Oskar B., Beltrán, Daniel, Blokhin, Evgeny, Boland, Tara M., Balderas, Rubén Castañeda, Choudhary, Kamal, Díaz, Alberto Díaz, García, Rodrigo Domínguez, Eckert, Hagen, Eimre, Kristjan, Montero, María Elena Fuentes, Krajewski, Adam M., Mortensen, Jens Jørgen, Duarte, José Manuel Nápoles, Pietryga, Jacob, Qi, Ji, Carrillo, Felipe de Jesús Trejo, Vaitkus, Antanas, Yu, Jusong, Zettel, Adam, de Castro, Pedro Baptista, Carlsson, Johan, Cerqueira, Tiago F. T., Divilov, Simon, Hajiyani, Hamidreza, Hanke, Felix, Jose, Kevin, Oses, Corey, Riebesell, Janosh, Schmidt, Jonathan, Winston, Donald, Xie, Christen, Yang, Xiaoyu, Bonella, Sara, Botti, Silvana, Curtarolo, Stefano, Draxl, Claudia, Cobas, Luis Edmundo Fuentes, Hospital, Adam, Liu, Zi-Kui, Marques, Miguel A. L., Marzari, Nicola, Morris, Andrew J., Ong, Shyue Ping, Orozco, Modesto, Persson, Kristin A., Thygesen, Kristian S., Wolverton, Chris, Scheidgen, Markus, Toher, Cormac, Conduit, Gareth J., Pizzi, Giovanni, Gražulis, Saulius, Rignanese, Gian-Marco, Armiento, Rickard
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical
Externí odkaz:
http://arxiv.org/abs/2402.00572
Autor:
Fu, Jingheng, Kuisma, Mikael, Larsen, Ask Hjorth, Shinohara, Kohei, Togo, Atsushi, Thygesen, Kristian S.
Publikováno v:
2D Mater. 11 (2024) 035009
The symmetry of a crystal structure with a three-dimensional (3D) lattice can be classified by one of the 230 space group types. For some types of crystals, e.g. crystalline films, surfaces, or planar interfaces, it is more appropriate to assume a 2D
Externí odkaz:
http://arxiv.org/abs/2401.16705
Autor:
Moustafa, Hadeel, Kangsabanik, Jiban, Bertoldo, Fabian, Manti, Simone, Thygesen, Kristian S., Jacobsen, Karsten W., Olsen, Thomas
Publikováno v:
Phys. Rev. Mater. 8, 015402 (2024)
We present first principles calculations of the electronic properties of trigonal selenium with emphasis on photovoltaic applications. The band gap and optical absorption spectrum of pristine selenium is calculated from many-body perturbation theory
Externí odkaz:
http://arxiv.org/abs/2306.05092
Recent theoretical and experimental studies suggest that van der Waals heterostructures with n- and p-doped bilayers of transition metal dichalcogenides are promising facilitators of exciton superfluidity. Exciton superfluidity in such bilayer system
Externí odkaz:
http://arxiv.org/abs/2304.07900
Autor:
Pakdel, Sahar, Rasmussen, Asbjørn, Taghizadeh, Alireza, Kruse, Mads, Olsen, Thomas, Thygesen, Kristian S.
Publikováno v:
Nat Commun 15, 932 (2024)
Stacking of two-dimensional (2D) materials has emerged as a facile strategy for realising exotic quantum states of matter and engineering electronic properties. Yet, developments beyond the proof-of-principle level are impeded by the vast size of the
Externí odkaz:
http://arxiv.org/abs/2304.01148
Autor:
Ghimire, Ganesh, Ulaganathan, Rajesh Kumar, Tempez, Agnes, Ilchenko, Oleksii, Unocic, Raymond R., Heske, Julian, Miakota, Denys I., Xiang, Cheng, Chaigneau, Marc, Booth, Tim, Bøggild, Peter, Thygesen, Kristian S., Geohegan, David B., Canulescu, Stela
Molybdenum disulfide (MoS$_2$) nanoribbons have attracted increased interest due to their properties which can be tailored by tuning their dimensions. Herein, we demonstrate the growth of highly crystalline quasi-one-dimensional (1D)MoS$_2$ nanoribbo
Externí odkaz:
http://arxiv.org/abs/2304.00455
We explore a new platform for realising excitonic insulators, namely van der Waals (vdW) bilayers comprising 2D Janus materials. In previous studies, Type-II heterobilayers have been brought to the excitonic insulating regime by tuning the band align
Externí odkaz:
http://arxiv.org/abs/2212.09677
Autor:
Schauffert, Hardy, Stewart, James C., Ali, Sajid, Walser, Stefan, Hörner, Helmut, Prasad, Adarsh S., Babenko, Vitaly, Fan, Ye, Eder, Dominik, Thygesen, Kristian S., Hofmann, Stephan, Bayer, Bernhard C., Skoff, Sarah M.
Single photon emitters in two-dimensional (2D) hexagonal boron nitride (hBN) are promising solid-state quantum emitters for photonic applications and quantum networks. Despite their favorable properties, it has so far remained elusive to determine th
Externí odkaz:
http://arxiv.org/abs/2210.11099
Autor:
Moustafa, Hadeel, Lyngby, Peder Meisner, Mortensen, Jens Jørgen, Thygesen, Kristian S., Jacobsen, Karsten W.
We use a generative neural network model to create thousands of new, one-dimensional materials. The model is trained using 508 stable one-dimensional materials from the Computational 1D Materials Database (C1DB) database. More than 500 of the new mat
Externí odkaz:
http://arxiv.org/abs/2210.08878
Autor:
Kruse, Mads, Petralanda, Urko, Gjerding, Morten N., Jacobsen, Karsten W., Thygesen, Kristian S., Olsen, Thomas
Publikováno v:
npj Comput Mater 9, 45 (2023)
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these we identify 64 ferroelectric materials b
Externí odkaz:
http://arxiv.org/abs/2209.13911