1 citations · 1 across the 5 of their papers we have counts for
6 papers
First-Principles Spin-Lattice Coupling from Downfolded Electron-Phonon Interaction
Xu He, Álvaro Adrián Carrasco Álvarez, Gian-Marco Rignanese +3
We present a method to calculate spin-phonon coupling parameters from first-principles perturbation theory by downfolding the electron-phonon coupling (EPC). We exploit the localiz…
Challenging the -type Paradigm: Intrinsic -type Mobility in Antiferromagnetic CrO
Á. A. Carrasco Álvarez, S. Poncé
Chromium oxide (CrO) is widely considered a -type transparent conducting oxide despite ongoing debate regarding its intrinsic transport character. Here, we resolve this…
Importance of nonlinear long-range electron-phonon interaction for the carrier mobility of anharmonic halide perovskites
Matthew Houtput, Ingvar Zappacosta, William Wenborn +4
The interaction between the electrons and the lattice vibrations in a solid is responsible for various important effects, such as formation of polarons, temperature dependent bandg…
From Symmetry to Stability: Structural and Electronic Transformation in CsKInI
Mohammad Bakhsh, Victor Trinquet, Rogério Almeida Gouvêa +2
CsKInI is a promising lead-free halide double perovskite with a calculated direct band gap of 1.94 eV, ideal for solar cell applications. Our first-principles calculations…
In search of the electron-phonon contribution to total energy
Samuel Poncé, Xavier Gonze
The total energy is a fundamental characteristic of solids, molecules, and nanostructures. In most first-principles calculations of the total energy, the nuclear kinetic operator i…
Opposite impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles
Ao Wang, Junwen Yin, Félix Antoine Goudreault +3
Understanding electrical resistivity in metals remains a central challenge in quantifying charge transport at finite temperature. Current first-principles calculations based on the…