50 citations · 129 across the 10 of their papers we have counts for
10 papers
Mechanisms of alkali ionic transport in amorphous oxyhalides solid state conductors
Luca Binci, KyuJung Jun, Bowen Deng +1
Amorphous oxyhalides have attracted significant attention due to their relatively high ionic conductivity (1 mS cm), excellent chemical stability, mechanical softness, an…
Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
Flaviano José dos Santos, Luca Binci, Guido Menichetti +3
Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling thes…
The Interplay Between Electron Localization, Magnetic Order, and Jahn-Teller Distortion that Dictates LiMnO Phase Stability
Ronald L. Kam, Luca Binci, Aaron D. Kaplan +3
The development of Mn-rich cathodes for Li-ion batteries promises to alleviate supply chain bottlenecks in battery manufacturing. Challenges in Mn-rich cathodes arise from Jahn-Tel…
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
Luca Binci, Nicola Marzari, Iurii Timrov
Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accuratel…
Machine learning Hubbard parameters with equivariant neural networks
Martin Uhrin, Austin Zadoks, Luca Binci +2
Density-functional theory with extended Hubbard functionals (DFT++) provides a robust framework to accurately describe complex materials containing transition-metal or rare-e…
Noncollinear DFT+ and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials
Luca Binci, Nicola Marzari
The magnetic, noncollinear parametrization of Dudarev's DFT+ method is generalized to fully-relativistic ultrasoft pseudopotentials. We present the definition of the DFT+ tot…
Born effective charges and vibrational spectra in super and bad conducting metals
Guglielmo Marchese, Francesco Macheda, Luca Binci +3
Interactions mediated by electron-phonon coupling are responsible for important cooperative phenomena in metals such as superconductivity and charge-density waves. The same interac…
Hybridization driving distortions and multiferroicity in rare-earth nickelates
Luca Binci, Michele Kotiuga, Iurii Timrov +1
For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, $…
Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
Iurii Timrov, Francesco Aquilante, Luca Binci +2
We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals, and arising from the use of…
First-principles theory of infrared vibrational spectroscopy in metals and semimetals: application to graphite
Luca Binci, Paolo Barone, Francesco Mauri
We develop an ab initio method to simulate the infrared vibrational response of metallic systems in the framework of time-dependent density functional perturbation theory. By intro…