Publications by Nicola Marzari

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The present invention relates to a device comprising a two-dimensional component, the two-dimensional component including at least one two-dimensional insulating material and including a polar discontinuity of the electric polarization. The present inventi ...

The conduction of heat in two dimensions displays a wealth of fascinating phenomena of key relevance to the scientific understanding and technological applications of graphene and related materials. Here, we use density-functional perturbation theory and a ...

Field-effect transistors (FETs) based on two-dimensional materials (2DMs) with atomically thin channels have emerged as a promising platform for beyond-silicon electronics. However, low carrier mobility in 2DM transistors driven by phonon scattering remain ...

We introduce the concept of transportwaves by showing that the linearized Boltzmann transport equation admits excitations in the form of waves that have well-defined dispersion relations and decay times. Crucially, these waves do not represent single-parti ...

Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential libraries, based on sever ...

We study the thermodynamic stability at low temperatures of a series of alkali-metal-zinc double-cation borohydrides, including LiZn(BH4)(3), LiZn2(BH4)(5), NaZn(BH4)(3), NaZn2(BH4)(5), KZn(BH4)(3), and KZn2(BH4)(5). While LiZn2(BH4)(5), NaZn(BH4)(3), NaZn ...

Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging simulations. At ...

A microscopic understanding of fast ionic transport is fundamental to design novel solid-state electrolytes. We address the role of correlations in these systems and study in detail the tracer and charge diffusion coefficients, deriving a novel inequality ...

The determination of spectral properties from first principles can provide powerful connections between microscopic theoretical predictions and experimental data, but requires complex electronic-structure formulations that fall outside the domain of applic ...

The most fundamental limitations of a muon-spin relaxation experiment can be the lack of knowledge of the implantation site of the muon and the uncertainty about the muon's perturbation of its host. Here we review some of the work done on the 'muon site pr ...

Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary conditions, the ...

Nicola Marzari

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Methods for engineering polar discontinuities in non-centrosymmetric honeycomb lattices and devices including a two-dimensional insulating material and a polar discontinuity of electric polarization

Phonon hydrodynamics in two-dimensional materials

Deterministic grayscale nanotopography to engineer mobilities in strained MoS2 FETs

Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate

Transport waves as crystal excitations

Precision and efficiency in solid-state pseudopotential calculations

Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures

Insights into the electrochemical stability of ionic liquids from first principles calculations and molecular dynamics simulations

Automated high-throughput Wannierisation

High-throughput searches for novel two-dimensional materials and solid-state Li-ion conductors

Ionic correlations and failure of Nernst-Einstein relation in solid-state electrolytes

Novel 2-D Materials for Tunneling FETs: an Ab-initio Study

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds (vol 10, 73, 2024 )

First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals

Towards first-principles electrochemistry

Playing quantum hide-and-seek with the muon: localizing muon stopping sites

The frontiers and the challenges

Electrostatics of solvated systems in periodic boundary conditions