Zobrazeno 1 - 10
of 296
pro vyhledávání: '"Gonze, Xavier"'
Autor:
Rostami, Samare, Gonze, Xavier
Publikováno v:
Phys. Rev. B 110, 014103 (2024)
In the realm of thermal expansion determination, the quasiharmonic approximation (QHA) stands as a widely embraced method for discerning minima of free energies across diverse temperatures such that the temperature dependence of lattice parameters as
Externí odkaz:
http://arxiv.org/abs/2407.08002
Autor:
Vasilchenko, Vasilii, Gonze, Xavier
Within the variational polaron equation framework, the Fr\"ohlich model for cubic systems with three-fold degenerate electronic bands is numerically solved in the strong coupling regime, for a wide range of its input parameters. By comparing the resu
Externí odkaz:
http://arxiv.org/abs/2405.01653
Autor:
Azizi, Maryam, Wilhelm, Jan, Golze, Dorothea, Delesma, Francisco A., Panadés-Barrueta, Ramón L., Rinke, Patrick, Giantomassi, Matteo, Gonze, Xavier
Electronic structure calculations based on many-body perturbation theory (e.g. GW or the random-phase approximation (RPA)) require function evaluations in the complex time and frequency domain, for example inhomogeneous Fourier transforms or analytic
Externí odkaz:
http://arxiv.org/abs/2403.06709
Publikováno v:
Phys. Rev. B 109, 014317 (2024/01/30)
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional theory, t
Externí odkaz:
http://arxiv.org/abs/2402.09806
Autor:
Colleu, Tanguy, Fekete, Adam, Gonze, Xavier, Cloots, Alexandre, Liégeois, Vincent, Rignanese, Gian-Marco, Henrard, Luc
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:
http://arxiv.org/abs/2311.02984
Autor:
Tantardini, Christian, Iliaš, Miroslav, Giantomassi, Matteo, Kvashnin, Alexander G., Pershina, Valeria, Gonze, Xavier
Publikováno v:
Computer Physics Communications, 295, 109002 (2024)
In the last decades, material discovery has been a very active research field driven by the need to find new materials for many different applications. This has also included materials with heavy elements, beyond the stable isotopes of lead, as most
Externí odkaz:
http://arxiv.org/abs/2309.02729
Publikováno v:
Phys. Rev. B 107, 115173 (2023)
The electronic structure of semiconductors and insulators is affected by ionic motion through electron-phonon interaction, yielding temperature-dependent band gap energies and zero-point renormalization (ZPR) at absolute zero temperature. For polar m
Externí odkaz:
http://arxiv.org/abs/2307.05872
Autor:
Bouquiaux, Julien, Poncé, Samuel, Jia, Yongchao, Miglio, Anna, Mikami, Masayoshi, Gonze, Xavier
Publikováno v:
Chem. Mater. 2023
White light-emitting diodes are gaining popularity and are set to become the most common light source in the U.S. by 2025. However, their performance is still limited by the lack of an efficient red-emitting component with a narrow band emission. The
Externí odkaz:
http://arxiv.org/abs/2306.09162
Autor:
Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R., Buccheri, Alexander, Chelikowsky, James R., Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gulans, Andris, Gygi, François, Herbert, John M., Kokott, Sebastian, Kühne, Thomas D., Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E., Plessl, Christian, Ratcliff, Laura E., Richard, Ryan M., Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L., Xu, Qimen, Yu, Victor W. -Z., Perez, Danny
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials scien
Externí odkaz:
http://arxiv.org/abs/2209.12747
Publikováno v:
Phys. Rev. B 106, 085137 (2022)
The zero-point lattice expansion (ZPLE) is a small variation of the lattice parameters induced by the presence of phonons in a material compared to the static lattice picture. It contributes significantly to the zero-point renormalization (ZPR) of th
Externí odkaz:
http://arxiv.org/abs/2207.02751