Zobrazeno 1 - 10
of 536
pro vyhledávání: '"Ordejon P."'
Autor:
Botifoll, Marc, Pinto-Huguet, Ivan, Rotunno, Enzo, Galvani, Thomas, Coll, Catalina, Kavkani, Payam Habibzadeh, Spadaro, Maria Chiara, Niquet, Yann-Michel, Eriksen, Martin Børstad, Martí-Sánchez, Sara, Katsaros, Georgios, Scappucci, Giordano, Krogstrup, Peter, Isella, Giovanni, Cabot, Andreu, Merino, Gonzalo, Ordejón, Pablo, Roche, Stephan, Grillo, Vincenzo, Arbiol, Jordi
This article introduces a groundbreaking analytical workflow designed for the holistic characterisation, modelling and physical simulation of device heterostructures. Our innovative workflow autonomously, comprehensively and locally characterises the
Externí odkaz:
http://arxiv.org/abs/2411.01024
We present SIESTA-BdG, an implementation of the simultaneous solution of the Bogoliubov-de Gennes (BdG) and Density Functional Theory (DFT) problem in SIESTA, a first-principles method and code for material simulations which uses pseudopotentials and
Externí odkaz:
http://arxiv.org/abs/2406.02022
Autor:
Varghese, Sebin, Mehew, Jake Dudley, Block, Alexander, Reig, David Saleta, Woźniak, Paweł, Farris, Roberta, Zanolli, Zeila, Ordejón, Pablo, Verstraete, Matthieu J., van Hulst, Niek F., Tielrooij, Klaas-Jan
Diffusion is one of the most ubiquitous transport phenomena in nature. Experimentally, it can be tracked by following point spreading in space and time. Here, we introduce a spatiotemporal pump-probe microscopy technique that exploits the residual sp
Externí odkaz:
http://arxiv.org/abs/2211.04999
Autor:
Garcia, Jose H., You, Jinxuan, García-Mota, Monica, Koval, Peter, Ordejón, Pablo, Cuadrado, Ramón, Verstraete, Matthieu J., Zanolli, Zeila, Roche, Stephan
We evidence the possibility for coherent electrical manipulation of the spin orientation of topologically protected edge states in a low-symmetry quantum spin Hall insulator. By using a combination of ab-initio simulations, symmetry-based modeling, a
Externí odkaz:
http://arxiv.org/abs/2209.08670
Publikováno v:
R. Soc. Open Sci. 10, 230063 (2023)
We present a code modularization approach to design efficient and massively parallel cubic and linear-scaling solvers for electronic structure calculations using atomic orbitals. The modular implementation of the orbital minimization method, in which
Externí odkaz:
http://arxiv.org/abs/2209.05934
Diamond is one of the most studied materials because of its unique combination of remarkable electrical, mechanical, thermal and optical properties. Using a fully self-consistent ab initio theory of coupled electron-phonon transport, we reveal anothe
Externí odkaz:
http://arxiv.org/abs/2205.12317
Some meta-stable polymorphs of bismuth monolayer (bismuthene) can host topologically nontrivial phases. However, it remains unclear if these polymorphs can become stable through interaction with a substrate, whether their topological properties are p
Externí odkaz:
http://arxiv.org/abs/2203.00114
Competition between Ta-Ta and Te-Te bonding leading to the commensurate charge density wave in TaTe4
The origin of the charge density wave in TaTe$_4$ is discussed on the basis of a first-principles DFT analysis of the Fermi surface, electron-hole response function, phonon band structure of the average structure and structural optimization of the mo
Externí odkaz:
http://arxiv.org/abs/2111.10828
Autor:
Reig, D. Saleta, Varghese, S., Farris, R., Block, A., Mehew, J. D., Hellman, O., Woźniak, P., Sledzinska, M., Sachat, A. El, Chávez-Ángel, E., Valenzuela, S. O., Van Hulst, N. F., Ordejón, P., Zanolli, Z., Torres, C. M. Sotomayor, Verstraete, M. J., Tielrooij, K. J.
Understanding thermal transport in layered transition metal dichalcogenide (TMD) crystals is crucial for a myriad of applications exploiting these materials. Despite significant efforts, several basic thermal transport properties of TMDs are currentl
Externí odkaz:
http://arxiv.org/abs/2109.09225
elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as inputs, it
Externí odkaz:
http://arxiv.org/abs/2109.08547