36 citations · 130 across the 28 of their papers we have counts for
20 papers · 1 filter
Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode LiCoO ()
Valentina Sanella, Cristiano Malica, Alberto Carta +4
LiCoO is a prototypical layered cathode material for Li-ion batteries, yet its accurate description from first principles remains challenging because of self-interaction er…
DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors
Edward Linscott, Alberto Carta, Nicola Marzari
Hubbard-corrected density-functional theory (DFT+) is a popular tool for first-principles modeling of materials with localized or electrons, but its on-site corrections…
Predicting challenging phase transitions with Bayesian active learning
Lorenzo Bastonero, Gabriel Joalland, Chiara Cignarella +2
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the…
Phonon collisional broadening and heat transport beyond the Boltzmann equation
Enrico Di Lucente, Nicola Marzari, Michele Simoncelli
In crystals, macroscopic technological properties such as thermal conductivity originate from the microscopic drift and scattering of phonons, commonly described by the Boltzmann T…
The Interoperability Challenge in DFT Workflows Across Implementations
S. K. Steensen, T. S. Thakur, M. Dillenz +11
Interoperability and cross-validation remains a significant challenge in the computational materials discovery community. In this context, we introduce a common input/output standa…
Functional theory of the occupied spectral density
Andrea Ferretti, Nicola Marzari
We address the problem of interacting electrons in an external potential by introducing the occupied spectral density as fundamental variable. First, we formulate…
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…
Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
Virginie de Mestral, Lorenzo Bastonero, Michele Kotiuga +3
We present an ab initio method to calculate the clamped Pockels tensor of ferroelectric materials from density-functional theory, the modern theory of polarization exploiting the e…
BaZrS Lights Up: The Interplay of Electrons, Photons, and Phonons in Strongly Luminescent Single Crystals
Rasmus Svejstrup Nielsen, Ángel Labordet Álvarez, Yvonne Tomm +8
Chalcogenide perovskites have emerged as a promising class of materials for the next generation of optoelectronic applications, with BaZrS attracting significant attenti…
Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO polymorphs
Marija Stojkovic, Edward Linscott, Nicola Marzari
Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, th…
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…
Predicting electronic screening for fast Koopmans spectral functional calculations
Yannick Schubert, Sandra Luber, Nicola Marzari +1
Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art accuracy…
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…
Spectral Operator Representations
Austin Zadoks, Antimo Marrazzo, Nicola Marzari
Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic arrangements, typically decomposed into local atomic en…
First-Principles Electron-Phonon Interactions and Polarons in the Parent Cuprate LaCuO
Benjamin K. Chang, Iurii Timrov, Jinsoo Park +3
Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to stro…
Orbital-resolved DFT+U for molecules and solids
Eric Macke, Iurii Timrov, Nicola Marzari +1
We present an orbital-resolved extension of the Hubbard correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of e…
First-principles characterization of thermal conductivity in LaPO4-based alloys
Anees Pazhedath, Lorenzo Bastonero, Nicola Marzari +1
Alloys based on lanthanum phosphate (LaPO) are often employed as thermal barrier coatings, due to their low thermal conductivity and structural stability over a wide temperat…
Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO
G. Gebreyesus, Lorenzo Bastonero, Michele Kotiuga +2
We present a first-principles study of the low-temperature rhombohedral phase of BaTiO using Hubbard-corrected density-functional theory. By employing density-functional pertur…
Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals
Tommaso Chiarotti, Andrea Ferretti, Nicola Marzari
Energy functionals of the Green's function can simultaneously provide spectral and thermodynamic properties of interacting electrons' systems. Though powerful in principle, these f…