4 papers
Magnetic phases of the anisotropic triangular Hubbard model from the ghost-Gutzwiller approximation in the rotating spin-frame
Azin Kazemi-Moridani, Samuele Giuli, Tsung-Han Lee +4
We investigate the magnetic phase diagram of the half-filled Hubbard model on the anisotropic triangular lattice using the Gutzwiller approximation (GA) and its ghost generalizatio…
A Comparative Study of Molecular Dynamics Approaches for Simulating Ionic Conductivity in Solid Lithium Electrolytes
Dounia Shaaban Kabakibo, Félix Therrien, Yoshua Bengio +4
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD)…
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…
Effects of Spin-Orbit Coupling and Thermal Expansion on the Phonon-limited Resistivity of Pb from First Principles
Félix Antoine Goudreault, Samuel Poncé, Feliciano Giustino +1
Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity, therma…