29.3k citations · 40.1k across the 21 of their papers we have counts for
22 papers
A metallic CrS phase bridging the gap between two- and three-dimensional dichalcogenides
Hicham Moutaabbid, Dario Taverna, Denis Pelloquin +5
We report on the high-pressure synthesis of a CrS phase in the form of single-crystalline nanorods. A structural refinement of Precession Electron Diffraction Tomography data c…
Reproducible container solutions for codes and workflows in materials science
Dylan Bissuel, Léo Orveillon, Benjamin Arrondeau +15
A computing solution combining the GNU Guix functional package manager with the Apptainer container system is presented. This approach provides fully declarative and reproducible s…
Occurrence of the collective Ziman limit of heat transport in cubic semiconductors: scattering channels and size effects
Jelena Sjakste, Maxime Markov, Raja Sen +2
In this work, we discuss the possibility of reaching the Ziman conditions for collective heat transport in cubic bulk semiconductors, such as Si, Ge, AlAs and AlP. In natural and e…
Reciprocal space temperature-dependent phonons method from ab-initio dynamics
Ibrahim Buba Garba, Tommaso Morresi, Charles Bouillaguet +2
We present a robust reciprocal-space implementation of the temperature-dependent effective potential method. Our implementation can scale easily to large cell and long sampling tim…
Thermal transport in ultrathin Si nanowires: a first principles study
Konstanze R. Hahn, Claudio Melis, Fabio Bernardini +2
Phonon properties of small Si nanowires in [110] direction have been analyzed using density functional perturbation theory. Several samples with varying diameters ranging from 0.38…
Probing anharmonic phonons by quantum correlators: A path integral approach
Tommaso Morresi, Lorenzo Paulatto, Rodolphe Vuilleumier +1
We devise an efficient scheme to determine vibrational properties from Path Integral Molecular Dynamics (PIMD) simulations. The method is based on zero-time Kubo-transformed correl…
Thermal conductivity of BiSe from bulk to thin films: theory and experiment
Lorenzo Paulatto, Danièle Fournier, Massimiliano Marangolo +3
We calculate the lattice-driven in-plane and out-of-plane thermal conductivities of BiSe bulk, and of films of different thicknesses, using…
Wannier90 as a community code: new features and applications
Giovanni Pizzi, Valerio Vitale, Ryotaro Arita +28
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electron…
Strong anharmonicity and high thermoelectric efficiency in high temperature SnS from first-principles
Unai Aseginolaza, Raffaello Bianco, Lorenzo Monacelli +5
SnS and SnSe are isoelectronic materials with a common phase diagram. Recently, SnSe was found to be the most efficient intrinsic thermoelectric material in its high-temperature Cm…
Breakdown of Herring's processes in cubic semiconductors for sub-terahertz longitudinal acoustic phonons
Maxime Markov, Jelena Sjakste, Nathalie Vast +3
In the present work we explain the anomalous behavior of the attenuation of the longitudinal acoustic phonon in GaAs as a function of the phonon energy in the sub-THz domain. T…
Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe
Unai Aseginolaza, Raffaello Bianco, Lorenzo Monacelli +5
Since 2014 the layered semiconductor SnSe in the high-temperature Cmcm phase is known to be the most efficient thermoelectric material. Making use of first-principles calculations…
Importance of non-local electron correlations in BaNiS semimetal from quantum oscillations studies
Yannick Klein, Michele Casula, David Santos-Cottin +9
By means of Shubnikov-de-Haas and de-Haas-van-Alphen oscillations, and ab initio calculations, we have studied the Fermi surface of high-quality BaNiS single crystals, with mea…
Hydrodynamic heat transport regime in bismuth: a theoretical viewpoint
Maxime Markov, Jelena Sjakste, Giuliana Barbarino +5
Bismuth is one of the rare materials in which second sound has been experimentally observed. Our exact calculations of thermal transport with the Boltzmann equation predict the occ…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
Anharmonic phonon spectra of PbTe and SnTe in the self-consistent harmonic approximation
Guilherme A. Ribeiro, Lorenzo Paulatto, Raffaello Bianco +3
At room temperature, PbTe and SnTe are efficient thermoelectrics with a cubic structure. At low temperature, SnTe undergoes a ferroelectric transition with a critical temperature s…
X-ray Magnetic and Natural Circular Dichroism from first principles: Calculation of K- and L1-edge spectra
N. Bouldi, N. J. Vollmers, C. G. Delpy-Laplanche +8
An efficient first principles approach to calculate X-ray magnetic circular dichroism (XMCD) and X-ray natural circular dichroism (XNCD) is developed and applied in the near edge r…
Second order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: theory and stochastic implementation
Raffaello Bianco, Ion Errea, Lorenzo Paulatto +2
The self-consistent harmonic approximation is an effective harmonic theory to calculate the free energy of systems with strongly anharmonic atomic vibrations, and its stochastic im…
First-principles calculations of phonon frequencies, lifetimes and spectral functions from weak to strong anharmonicity: the example of palladium hydrides
Lorenzo Paulatto, Ion Errea, Matteo Calandra +1
The variational stochastic self-consistent harmonic approximation is combined with the calculation of third-order anharmonic coefficients within density-functional perturbation the…
Phonon anomalies and lattice dynamics in superconducting oxychlorides CaCuOCl
Matteo D'Astuto, Ikuya Yamada, Paola Giura +6
We present a comprehensive study of the phonon dispersion in an underdoped, superconducting CaCuOCl crystal. We interpret the results using lattice dynamical calcul…
Anharmonic properties from a generalized third order ab~initio approach: theory and applications to graphite and graphene
Lorenzo Paulatto, Francesco Mauri, Michele Lazzeri
We have implemented a generic method, based on the 2n+1 theorem within density functional perturbation theory, to calculate the anharmonic scattering coefficients among three phono…
Ab initio variational approach for evaluating lattice thermal conductivity
Giorgia Fugallo, Michele Lazzeri, Lorenzo Paulatto +1
We present a first-principles theoretical approach for evaluating the lattice thermal conductivity based on the exact solution of the Boltzmann transport equation. We use the varia…
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an open‑source software suite for performing density‑functional theory calculations of electronic structure and materials properties using plane‑wave and pseudo…