36 citations · 130 across the 28 of their papers we have counts for
4 papers · 1 filter
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…