Publications by Nicola Marzari

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wannier90 is a program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWFs in real spac ...

We calculate the thermomechanical properties of alpha-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasiharmonic vibrational free energy under ...

The investigations of the interconnection between micro- and macroscopic properties of materials hosting noncollinear antiferromagnetic ground states are challenging. These forefront studies are crucial for unraveling the underlying mechanisms at play, whi ...

The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently introduced approach based on density-fu ...

Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microscopic definition of the heat carriers and their relaxation times is still mis ...

Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key ingredient of co ...

Predictive modeling of two-dimensional (2D) materials is at the crossroad of two current rapidly growing interests: 2D materials per se, massively sought after and explored in experimental laboratories, and materials theoretical-computational models in gen ...

Lead-halide perovskite (LHP) semiconductors are emergent optoelectronic materials with outstanding transport properties which are not yet fully understood. We find signatures of large polaron formation in the electronic structure of the inorganic LHP CsPbB ...

Recently, the very first large-gap Kane-Mele quantum spin Hall insulator was predicted to be monolayer jacutingaite (Pt2HgSe3), a naturally occurring exfoliable mineral discovered in Brazil in 2008. The stacking of quantum spin Hall monolayers into a van-d ...

We study the oxo-hexametallate Li7TaO6 with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of similar to 0.29 eV and a high ionic conductivity of 5.7 x 10(-4) S cm(-1) at room temperature (30 ...

A recent 2D spinFET concept proposes to switch electrostatically between two separate sublayers with strong and opposite intrinsic Rashba effects, exploiting the spin-layer-locking mechanism in centrosymmetric materials with local dipole fields. Here, we p ...

Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e- ...

Phonon-assisted luminescence is a key property of defect centers in semiconductors, and can be measured to perform the readout of the information stored in a quantum bit, or to detect temperature variations. The investigation of phonon-assisted luminescenc ...

Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex problem. The established Allen-Feldman and Green-Kubo approaches employ approximations with limited validity-the former neglects anharmonicity, the latter ...

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard parameters is efficiently pa ...

The properties of ferroelectric materials, such as lead zirconate titanate (PZT), are heavily influenced by the interaction of defects with domain walls. These defects are either intrinsic or are induced by the addition of dopants. We study here PbTiO3 (th ...

The self-assembly of a single layer of organic molecules on a substrate is a powerful strategy to modify surfaces and interfacial properties. Thiolates, silanes, phosphonates and carboxylates are widely used head-groups to link organic molecules to specifi ...

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility fo ...

Two different heat-transport mechanisms are discussed in solids. In crystals, heat carriers propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann transport equation for phonon wave packets. In glasses, instead, carriers ...

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Nicola Marzari

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An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

Thermoelastic properties of alpha-iron from first-principles

Complex magnetic structure and spin waves of the noncollinear antiferromagnet Mn5Si3

Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

Thermal Transport in Crystals as a Kinetic Theory of Relaxons

Solvent-Aware Interfaces in Continuum Solvation

Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties

Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr3

Emergent dual topology in the three-dimensional Kane-Mele Pt2HgSe3

The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study

Gate Control of Spin-Layer-Locking FETs and Application to Monolayer LuIO

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory

Thermal conductivity of glasses: first-principles theory and applications

First-principles Hubbard parameters with automated and reproducible workflows

Defect ordering and defect-domain-wall interactions in PbTiO3: A first-principles study

Halogen-bond driven self-assembly of perfluorocarbon monolayers on silicon nitride

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Wigner Formulation of Thermal Transport in Solids

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals