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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.

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Example applications

Intrinsic phonon linewidth

Graphene intrinsic linewidth

Silicon intrinsic linewidth

Hyperacoustic wave attenuation

Temperature dependent attenuation (GaAs)

Final state decomposition

Thermal conductivity

Including finite-size effect, disorder, isotopes

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

• Spectral simulation of heat transfer across polytype interfaces N Izitounene, ND Le, B Davier, P Dollfus, L Paulatto, J Saint‐Martin Crystal Research and Technology 57 (9), 2200017 (2022)
• Wigner Formulation of Thermal Transport in Solids. Michele Simoncelli, Nicola Marzari, and Francesco Mauri. Phys. Rev. X 12, 041011

2021

• First-principles modeling of the infrared spectrum of Fe-and Al-bearing lizardite. E Balan, E Fritsch, G Radtke, L Paulatto, F Juillot, F Baron, S Petit European Journal of Mineralogy 33 (5), 647-657 (2022)
• Limits of the quasiharmonic approximation in MgO: Volume dependence of optical modes investigated by infrared reflectivity and ab initio calculations. E Calandrini, L Paulatto, et.al. Physical Review B 103 (5), 054302 (2021)
• Engineering the Thermal Conductivity of Doped SiGe by Mass Variance: A First-Principles Proof of Concept. Konstanze R. Hahn, Claudio Melis, Fabio Bernardini and Luciano Colombo. Front. Mech. Eng. 7, 66. (2021)
• ntrinsic thermoelectric figure of merit of bulk compositional SiGe alloys: A first-principles study Konstanze R. Hahn, Claudio Melis, Fabio Bernardini, and Luciano Colombo. Phys. Rev. Materials 5, 065403 (2021)

2020

• Functional Monochalcogenides: Raman Evidence Linking Properties, Structure, and Metavalent Bonding. C Bellin, et.al. Physical Review Letters 125 (14), 145301 (2020)
• 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 (2020)
• Anharmonic coupling, thermal transport and acoustic wave attenuation in cubic semiconductors and bismuth. M Markov, J Sjakste, N Vast, B Perrin, L Paulatto Journal of Physics: Conference Series 1461 (1), 012165 (2020)

2019

• Unified theory of thermal transport in crystals and glasses. Michele Simoncelli, Nicola Marzari & Francesco Mauri. Nature Physics volume 15, pages809–813
• Strong anharmonicity and high thermoelectric efficiency in high-temperature SnS from first principles U Aseginolaza, R Bianco, L Monacelli, L Paulatto, M Calandra, F Mauri, A Bergara, I Errea Physical Review B 100 (21), 214307 (2019)
• Multiphonon anharmonicity of MgO P Giura, L Paulatto, et.al. Physical Review B 99 (22), 220304
• Phonon collapse and second-order phase transition in thermoelectric SnSe U Aseginolaza, R Bianco, L Monacelli, L Paulatto, M Calandra, F Mauri, A Bergara, I Errea Physical review letters 122 (7), 075901

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