6 papers
Low-temperature transport in high-conductivity correlated metals: a density-functional plus dynamical mean-field study of cubic perovskites
Harrison LaBollita, Jeremy Lee-Hand, Fabian B. Kugler +6
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for a…
Fermi-Liquid Resistivity: Dynamical Mean-Field Theory Meets Experiment
Fabian B. Kugler, Jeremy Lee-Hand, Harrison LaBollita +6
Direct-current resistivity is a key probe for the physical properties of materials. In metals, Fermi-liquid (FL) theory serves as the basis for understanding transport. A beh…
LiV2O4: Hund-Assisted Orbital-Selective Mottness
Martin Grundner, Fabian B. Kugler, Olivier Parcollet +3
We show that the remarkably small Fermi-liquid coherence scale and large effective mass observed in LiVO are due to the proximity of a Hund-assisted orbital-selective Mott…
Quantum Monte Carlo assessment of embedding for for strongly correlated defects: interplay between mean-field starting point and interactions
Kevin G. Kleiner, Sonali Joshi, Rohan Joshi +5
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are…
Stabilizing the calculation of the self-energy in dynamical mean-field theory using constrained residual minimization
Harrison LaBollita, Jason Kaye, Alexander Hampel
We propose a simple and efficient method to calculate the electronic self-energy in dynamical mean-field theory (DMFT), addressing a numerical instability often encountered when so…
Hund flat band in a frustrated spinel oxide
Dongjin Oh, Alexander Hampel, Joshua P. Wakefield +26
Electronic flat bands associated with quenched kinetic energy and heavy electron mass have attracted great interest for promoting strong electronic correlations and emergent phenom…