Francesco Mauri

Bio: Francesco Mauri is an academic researcher from Sapienza University of Rome. The author has contributed to research in topics: Graphene & Phonon. The author has an hindex of 85, co-authored 352 publications receiving 69332 citations. Previous affiliations of Francesco Mauri include University of Texas at Arlington & University of California, Berkeley.

Black metal hydrogen above 360 GPa driven by proton quantum fluctuations

Abstract: Production of metallic hydrogen is one of the top three open quests of physics. Recent low-temperature experiments report different metallization pressures, varying from 360GPa to 490GPa. In this work, we simulate structural properties, vibrational Raman, IR and optical spectra of hydrogen phase III accounting for proton quantum effects. We demonstrate that nuclear quantum fluctuations downshift the vibron frequencies by 25%, introduce a broad line-shape in the Raman spectra, and reduce the optical gap by 3eV. We show that hydrogen metallization occurs at 380GPa in phase III due to band overlap, in good agreement with transport data. By simulating the optical properties, we predict this state to be a peculiar black metal, transparent in the IR. The transparent window closes at 450GPa, but the reflectivity remains low, discarding phase III as the shiny metal observed at 490GPa. We predict the conductivity onset to increase by 70GPa and the transparent window to increase by 1.3eV when replacing hydrogen by deuterium at 0K, underlining that metallization is driven by quantum fluctuations and is thus isotope dependent. We show how hydrogen acquires metallic features (conductivity and brightness) at different pressures, explaining the apparent contradictions in existing experimental scenarios.

Structure, reactivity and spectroscopic properties of minerals from lateritic soils: insights from ab initio calculations

Abstract: We review here some recent applications of ab initio calculations to the modelling of spectroscopic and energetic properties of minerals, which are key components of lateritic soils or govern their geochemical properties. Quantum mechanical ab initio calculations are based on density functional theory and den- sity functional perturbation theory. Among the minerals investigated, zircon is a typical resistant pri- mary mineral. Its resistance to weathering is at the origin of the peculiar geochemical behaviour of Zr, an element often used in mass balance calculations of continental weathering. Numerical modelling gives a unique picture of the origin of the chemical durability and radiation-induced amorphization of zircon. We also present several applications of ab initio calculations to the description of properties of secondary minerals, such as kaolinite-group minerals and gibbsite. Special attention is given to the cal- culation of infrared and Raman spectra. Surface properties and particle shape are major properties of finely-divided materials such as clay minerals. We show how theoretical modelling of infrared spectro- scopic data provides information on natural samples at both the microscopic (atomic structure) and macroscopic (particle shape) length-scale. The systematic comparison of experimental and theoretical data significantly improves our understanding of mineral transformations during soil formation and evolution in lateritic environments.

Thermal transport in isotopically disordered carbon nanotubes: a comparison between Green’s functions and Boltzmann approaches

Abstract: We present a study of the phononic thermal conductivity of isotopically disordered carbon nanotubes. In particular, the behaviour of the thermal conductivity as a function of the system length is investigated, using Green's function techniques to compute the transmission across the system. The method is implemented using linear scaling algorithms, which allow us to reach systems of lengths up to L = 2.5 µm (with up to 200 000 atoms). As for 1D systems, it is observed that the conductivity diverges with the system size L. We also observe a dramatic decrease of the thermal conductance for systems of experimental sizes (roughly 80% at room temperature for L = 2.5 µm), when a large fraction of isotopic disorder is introduced. The results obtained with Green's function techniques are compared to results obtained with a Boltzmann description of thermal transport. There is a good agreement between both approaches for systems of experimental sizes, even in the presence of Anderson localization. This is particularly interesting since the computation of the transmission using Boltzmann's equation is much less computationally expensive, so that larger systems may be studied with this method.

First-principles wannier functions of silicon and gallium arsenide

Abstract: We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density-functional theory. We minimize the total-energy functional with respect to orbitals which behave as Wannier functions under crystal translations and, at the minimum, are orthogonal. The Wannier functions are used to calculate the total energy, lattice constant, bulk modulus, and the frequency of the zone-center TO phonon of the two semiconductors with the accuracy required in ab initio calculations. Furthermore, the centers of the Wannier functions are used to compute the macroscopic polarization of Si and GaAs in zero electric field. The effective charges of GaAs, obtained by finite differentiation of the polarization, agree with the results of linear-response theory.

The rise of graphene

Abstract: Graphene is a rapidly rising star on the horizon of materials science and condensed-matter physics. This strictly two-dimensional material exhibits exceptionally high crystal and electronic quality, and, despite its short history, has already revealed a cornucopia of new physics and potential applications, which are briefly discussed here. Whereas one can be certain of the realness of applications only when commercial products appear, graphene no longer requires any further proof of its importance in terms of fundamental physics. Owing to its unusual electronic spectrum, graphene has led to the emergence of a new paradigm of 'relativistic' condensed-matter physics, where quantum relativistic phenomena, some of which are unobservable in high-energy physics, can now be mimicked and tested in table-top experiments. More generally, graphene represents a conceptually new class of materials that are only one atom thick, and, on this basis, offers new inroads into low-dimensional physics that has never ceased to surprise and continues to provide a fertile ground for applications.

I and i

Abstract: There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality. Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

The electronic properties of graphene

Abstract: This article reviews the basic theoretical aspects of graphene, a one-atom-thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric and magnetic fields, or by altering sample geometry and/or topology. The Dirac electrons behave in unusual ways in tunneling, confinement, and the integer quantum Hall effect. The electronic properties of graphene stacks are discussed and vary with stacking order and number of layers. Edge (surface) states in graphene depend on the edge termination (zigzag or armchair) and affect the physical properties of nanoribbons. Different types of disorder modify the Dirac equation leading to unusual spectroscopic and transport properties. The effects of electron-electron and electron-phonon interactions in single layer and multilayer graphene are also presented.