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Self-consistent site-dependent DFT+ study of stoichiometric and defective SrMnO
Chiara Ricca, Iurii Timrov, Matteo Cococcioni +2
We propose a self-consistent site-dependent Hubbard approach for DFT+ calculations of defects in complex transition-metal oxides, using Hubbard parameters computed via linea…
Hubbard parameters from density-functional perturbation theory
Iurii Timrov, Nicola Marzari, Matteo Cococcioni
We present a transparent and computationally efficient approach for the first-principles calculation of Hubbard parameters from linear-response theory. This approach is based on de…
Spin dynamics from time-dependent density functional perturbation theory
Tommaso Gorni, Iurii Timrov, Stefano Baroni
We present a new method to model spin-wave excitations in magnetic solids, based on the Liouville-Lanczos approach to time-dependent density functional perturbation theory. This me…
Direct observation of electron thermalization and electron-phonon coupling in photoexcited bismuth
J. Faure, J. Mauchain, E. Papalazarou +7
We investigate the ultrafast response of the bismuth (111) surface by means of time resolved photoemission spectroscopy. The direct visualization of the electronic structure allows…