Zobrazeno 1 - 10
of 89
pro vyhledávání: '"Royo, Miquel"'
We predict a large in-plane polarization response to bending in a broad class of trigonal two-dimensional crystals. We define and compute the relevant flexoelectric coefficients from first principles as linear-response properties of the undistorted l
Externí odkaz:
http://arxiv.org/abs/2303.18124
Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent conductors. At most operating temperatures, charge transport is hindered by scatte
Externí odkaz:
http://arxiv.org/abs/2207.10190
Despite considerable efforts, accurate computations of electron-phonon and carrier transport properties of low-dimensional materials from first principles have remained elusive. By building on recent advances in the description of long-range electros
Externí odkaz:
http://arxiv.org/abs/2207.10187
Autor:
Royo, Miquel, Stengel, Massimiliano
We present the derivation and code implementation of a first-principles methodology to calculate the lattice-mediated contributions to the bulk flexoelectric tensor. The approach is based on our recent analytical long-wavelength extension of density-
Externí odkaz:
http://arxiv.org/abs/2112.10721
The paper proposes a method to convert a deep learning object detector into an equivalent spiking neural network. The aim is to provide a conversion framework that is not constrained to shallow network structures and classification problems as in sta
Externí odkaz:
http://arxiv.org/abs/2106.05624
Autor:
Royo, Miquel, Stengel, Massimiliano
We develop a fundamental theory of the long-range electrostatic interactions in two-dimensional crystals by performing a rigorous study of the nonanalyticities of the Coulomb kernel. We find that the dielectric functions are best represented by $2\ti
Externí odkaz:
http://arxiv.org/abs/2012.07961
Building on recent developments in electronic-structure methods, we define and calculate the flexoelectric response of two-dimensional (2D) materials fully from first principles. In particular, we show that the open-circuit voltage response to a flex
Externí odkaz:
http://arxiv.org/abs/2010.08470
Publikováno v:
Phys. Rev. Lett. 125, 217602 (2020)
Information over the phonon band structure is crucial to predicting many thermodynamic properties of materials, such as thermal transport coefficients. Highly accurate phonon dispersion curves can be, in principle, calculated in the framework of dens
Externí odkaz:
http://arxiv.org/abs/2004.08875
Autor:
Brunin, Guillaume, Miranda, Henrique Pereira Coutada, Giantomassi, Matteo, Royo, Miquel, Stengel, Massimiliano, Verstraete, Matthieu J., Gonze, Xavier, Rignanese, Gian-Marco, Hautier, Geoffroy
Publikováno v:
Phys. Rev. Lett. 125, 136601 (2020)
We include the treatment of quadrupolar fields beyond the Fr\"ohlich interaction in the first-principles electron-phonon vertex in semiconductors. Such quadrupolar fields induce long-range interactions that have to be taken into account for accurate
Externí odkaz:
http://arxiv.org/abs/2002.00628
Autor:
Brunin, Guillaume, Miranda, Henrique Pereira Coutada, Giantomassi, Matteo, Royo, Miquel, Stengel, Massimiliano, Verstraete, Matthieu J., Gonze, Xavier, Rignanese, Gian-Marco, Hautier, Geoffroy
Publikováno v:
Phys. Rev. B 102, 094308 (2020)
We describe a new approach to compute the electron-phonon self-energy and carrier mobilities in semiconductors. Our implementation does not require a localized basis set to interpolate the electron-phonon matrix elements, with the advantage that comp
Externí odkaz:
http://arxiv.org/abs/2002.00630