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Anharmonic properties of materials

The code for anharmonic properties of materials is composed of two parts:

d3q

To compute fully ab-initio, the anharmonic third-order dynamical matrix and the three-body force constants. This code is very efficient, it uses the 2n+1 extension of density functional perturbation theory to compute the response of the system to three harmonic perturbations. It does not use expensive supercell and no range cutoff has to be imposed. It is tightly coupled with quantum-espresso, it supports norm-conserving pseudopotentials.

thermal2

A suite of codes to manipulate 2-body and 3-body force constants to study vibrational properties of materials:

  • Thermal transport from first principles, in the single-mode approximation or exact
  • Phonon intrinsic lifetime and lineshift
  • Infrared reflectivity simulation, vibration spectral weight (including neutron scattering form factor), phonon self-energy
  • A simple and efficient implementation of quasi-harmonic approximation, including hydrostatic pressure
  • Fourier interpolation of harmonic and anharmonic force constants

These codes are loosely coupled with Quantum-ESPRESSO. They can natively use force constants from the ph and d3q codes, but can also import them from real-space thirorder and phonon3py codes.

Get started!

Example applications

Intrinsic phonon linewidth

Graphene intrinsic linewidth

Graphene intrinsic linewidth (dispersion) Graphene intrinsic linewidth (BZ)

Silicon intrinsic linewidth

Silicon intrinsic linewidth

Hyperacoustic wave attenuation

Temperature dependent attenuation (GaAs)

GaAs hyperacoustic waves attenuation

Final state decomposition

GaAs hyperacoustic scattering phase space

Thermal conductivity

Including finite-size effect, disorder, isotopes Bi2Se3 thermal conductivity

Get started!

Selection of Published works

If you have published a paper using the d3q or thermal2 software and would like to have it listed here, please contact me.

2022

2021

2020

2019

2018

  • Thermal conductivity of from bulk to thin films: Theory and experiment L Paulatto, D Fournier, M Marangolo, M Eddrief, P Atkinson, M Calandra Physical Review B 101 (20), 205419
  • Hydrodynamic heat transport regime in bismuth: A theoretical viewpoint M Markov, J Sjakste, G Barbarino, G Fugallo, L Paulatto, M Lazzeri, F Mauri, N Vast Physical review letters 120 (7), 075901
  • Strong anharmonicity in the phonon spectra of PbTe and SnTe from first principles GAS Ribeiro, L Paulatto, R Bianco, I Errea, F Mauri, M Calandra Physical Review B 97 (1), 014306
  • M B Baccioni, R Farris, V Fiorentini Phys. Rev. B 98, 220301(R)

2017

  • Second-order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation R Bianco, I Errea, L Paulatto, M Calandra, F Mauri Physical Review B 96 (1), 014111
  • First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3, and Ge2Sb2Te5 D Campi, L Paulatto, G Fugallo, F Mauri, M Bernasconi Physical Review B 95 (2), 024311

2016

  • Nanoscale mechanisms for the reduction of heat transport in bismuth M Markov, J Sjakste, G Fugallo, L Paulatto, M Lazzeri, F Mauri, N Vast Physical Review B 93 (6), 064301
  • First principles calculation of lattice thermal conductivity of metals considering phonon-phonon and phonon-electron scattering Y Wang, Z Lu, X Ruan - Journal of applied Physics 119, 225109

2015

  • Phonon hydrodynamics in two-dimensional materials A Cepellotti, G Fugallo, L Paulatto, M Lazzeri, F Mauri, N Marzari Nature communications 6 (1), 1-7
  • First-principles calculations of phonon frequencies, lifetimes, and spectral functions from weak to strong anharmonicity: The example of palladium hydrides L Paulatto, I Errea, M Calandra, F Mauri Physical Review B 91 (5), 054304

2014

  • Thermal conductivity of graphene and graphite: collective excitations and mean free paths G Fugallo, A Cepellotti, L Paulatto, M Lazzeri, N Marzari, F Mauri Nano letters 14 (11), 6109-6114

2013

  • Ab initio variational approach for evaluating lattice thermal conductivity G Fugallo, M Lazzeri, L Paulatto, F Mauri Physical Review B 88 (4), 045430
  • Anharmonic properties from a generalized third-order ab initio approach: Theory and applications to graphite and graphene L Paulatto, F Mauri, M Lazzeri Physical Review B 87 (21), 214303