The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations

Protik, Nakib H.; Li, Chunhua; Pruneda, Miguel; Broido, David; Ordejón, Pablo

doi:10.1038/s41524-022-00710-0

Title: The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations

Journal Article · 06 February 2022 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-022-00710-0 · OSTI ID:1846184

^[1]; Li, Chunhua ^[2]; Pruneda, Miguel ^[3];

^[2];

^[3]

Catalan Institute for Nanoscience (ICN2), Barcelona (Spain); Boston College
Boston College, Chestnut Hill, MA (United States)
Catalan Institute for Nanoscience (ICN2), Barcelona (Spain)

elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron–phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as inputs, it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics. It can calculate the lattice, charge, and thermoelectric transport coefficients for the temperature gradient and electric fields, and the effect of the mutual electron–phonon drag on these transport properties. The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena. The corray feature of modern Fortran, which offers native and convenient support for parallelization, is utilized. The code is compact, readable, well-documented, and extensible by design.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Boston College, Chestnut Hill, MA (United States)

Sponsoring Organization:: Catalan Institute for Nanoscience (ICN2); European Research Council (ERC); Ministry of Economic Affairs and Digital Transformation of Spain (MINECO); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0021071

OSTI ID:: 1846184

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 8; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

References (62)

Zur Theorie der elektrischen und thermischen Leitfähigkeit von Metallen Peierls, R. Annalen der Physik, Vol. 396, Issue 2 https://doi.org/10.1002/andp.19303960202	journal	January 1930
Integration over the Two-Dimensional Brillouin Zone Kurganskii, S. I.; Dubrovskii, O. I.; Domashevskaya, E. P. physica status solidi (b), Vol. 129, Issue 1 https://doi.org/10.1002/pssb.2221290129	journal	May 1985
On the isotope effect in thermal conductivity of silicon Inyushkin, A. V.; Taldenkov, A. N.; Gibin, A. M. physica status solidi (c), Vol. 1, Issue 11 https://doi.org/10.1002/pssc.200405341	journal	November 2004
Zum elektrischen Widerstandsgesetz bei tiefen Temperaturen Bloch, F. Zeitschrift f�r Physik, Vol. 59, Issue 3-4 https://doi.org/10.1007/BF01341426	journal	March 1930
Two-dimensional electron gas at a semiconductor-semiconductor interface Störmer, H. L.; Dingle, R.; Gossard, A. C. Solid State Communications, Vol. 29, Issue 10 https://doi.org/10.1016/0038-1098(79)91010-X	journal	March 1979
The electron-phonon drag and transport phenomena in semiconductors Gurevich, Yu. G.; Mashkevich, O. L. Physics Reports, Vol. 181, Issue 6 https://doi.org/10.1016/0370-1573(89)90011-2	journal	October 1989
ShengBTE: A solver of the Boltzmann transport equation for phonons Li, Wu; Carrete, Jesús; A. Katcho, Nebil Computer Physics Communications, Vol. 185, Issue 6 https://doi.org/10.1016/j.cpc.2014.02.015	journal	June 2014
EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions Poncé, S.; Margine, E. R.; Verdi, C. Computer Physics Communications, Vol. 209 https://doi.org/10.1016/j.cpc.2016.07.028	journal	December 2016
Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics Zhou, Jin-Jian; Park, Jinsoo; Lu, I-Te Computer Physics Communications, Vol. 264 https://doi.org/10.1016/j.cpc.2021.107970	journal	July 2021
FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity Han, Zherui; Yang, Xiaolong; Li, Wu Computer Physics Communications, Vol. 270 https://doi.org/10.1016/j.cpc.2021.108179	journal	January 2022
Significant Phonon Drag Enables High Power Factor in the AlGaN/GaN Two-Dimensional Electron Gas Yalamarthy, Ananth Saran; Muñoz Rojo, Miguel; Bruefach, Alexandra Nano Letters, Vol. 19, Issue 6 https://doi.org/10.1021/acs.nanolett.9b00901	journal	May 2019
How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study Fava, Mauro; Protik, Nakib Haider; Li, Chunhua npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-021-00519-3	journal	April 2021
Intrinsic lattice thermal conductivity of semiconductors from first principles Broido, D. A.; Malorny, M.; Birner, G. Applied Physics Letters, Vol. 91, Issue 23 https://doi.org/10.1063/1.2822891	journal	December 2007
Two-dimensional electron gases induced by spontaneous and piezoelectric polarization charges in N- and Ga-face AlGaN/GaN heterostructures Ambacher, O.; Smart, J.; Shealy, J. R. Journal of Applied Physics, Vol. 85, Issue 6 https://doi.org/10.1063/1.369664	journal	March 1999
The Seebeck coefficient and phonon drag in silicon Mahan, G. D.; Lindsay, L.; Broido, D. A. Journal of Applied Physics, Vol. 116, Issue 24 https://doi.org/10.1063/1.4904925	journal	December 2014
Q uantum ESPRESSO toward the exascale Giannozzi, Paolo; Baseggio, Oscar; Bonfà, Pietro The Journal of Chemical Physics, Vol. 152, Issue 15 https://doi.org/10.1063/5.0005082	journal	April 2020
Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion Zhou, Jiawei; Liao, Bolin; Qiu, Bo Proceedings of the National Academy of Sciences, Vol. 112, Issue 48 https://doi.org/10.1073/pnas.1512328112	journal	November 2015
A calculation of the phonon-drag contribution to the thermopower of quasi-2D electrons coupled to 3D phonons. I. General theory Cantrell, D. G.; Butcher, P. N. Journal of Physics C: Solid State Physics, Vol. 20, Issue 13 https://doi.org/10.1088/0022-3719/20/13/014	journal	May 1987
A calculation of the phonon-drag contribution to the thermopower of quasi-2D electrons coupled to 3D phonons. II. Applications Cantrell, D. G.; Butcher, P. N. Journal of Physics C: Solid State Physics, Vol. 20, Issue 13 https://doi.org/10.1088/0022-3719/20/13/015	journal	May 1987
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Wannier90 as a community code: new features and applications Pizzi, Giovanni; Vitale, Valerio; Arita, Ryotaro Journal of Physics: Condensed Matter, Vol. 32, Issue 16 https://doi.org/10.1088/1361-648X/ab51ff	journal	January 2020
Higher-order phonon scattering: advancing the quantum theory of phonon linewidth, thermal conductivity and thermal radiative properties Feng, Tianli; Ruan, Xiulin Nanoscale Energy Transport https://doi.org/10.1088/978-0-7503-1738-2ch2	book	March 2020
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Forces in Molecules Feynman, R. P. Physical Review, Vol. 56, Issue 4 https://doi.org/10.1103/PhysRev.56.340	journal	August 1939
Thermoelectric Power of Germanium below Room Temperature Frederikse, H. P. R. Physical Review, Vol. 92, Issue 2 https://doi.org/10.1103/PhysRev.92.248	journal	October 1953
Seebeck Effect in Germanium Geballe, T. H.; Hull, G. W. Physical Review, Vol. 94, Issue 5 https://doi.org/10.1103/PhysRev.94.1134	journal	June 1954
Theory of the Thermoelectric Power of Semiconductors Herring, Conyers Physical Review, Vol. 96, Issue 5 https://doi.org/10.1103/PhysRev.96.1163	journal	December 1954
Seebeck Effect in Silicon Geballe, T. H.; Hull, G. W. Physical Review, Vol. 98, Issue 4 https://doi.org/10.1103/PhysRev.98.940	journal	May 1955
Microscopic Theory of Force Constants in the Adiabatic Approximation Pick, Robert M.; Cohen, Morrel H.; Martin, Richard M. Physical Review B, Vol. 1, Issue 2 https://doi.org/10.1103/PhysRevB.1.910	journal	January 1970
Coupled transport of phonons and carriers in semiconductors: A case study of n -doped GaAs Protik, Nakib H.; Broido, David A. Physical Review B, Vol. 101, Issue 7 https://doi.org/10.1103/PhysRevB.101.075202	journal	February 2020
Electron-phonon drag enhancement of transport properties from a fully coupled ab initio Boltzmann formalism Protik, Nakib H.; Kozinsky, Boris Physical Review B, Vol. 102, Issue 24 https://doi.org/10.1103/PhysRevB.102.245202	journal	December 2020
Electron drift velocity in silicon Canali, C.; Jacoboni, C.; Nava, F. Physical Review B, Vol. 12, Issue 6 https://doi.org/10.1103/PhysRevB.12.2265	journal	September 1975
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Isotope scattering of dispersive phonons in Ge Tamura, Shin-ichiro Physical Review B, Vol. 27, Issue 2 https://doi.org/10.1103/PhysRevB.27.858	journal	January 1983
Computation of crystal Green's functions in the complex-energy plane with the use of the analytical tetrahedron method Lambin, Ph.; Vigneron, J. P. Physical Review B, Vol. 29, Issue 6 https://doi.org/10.1103/PhysRevB.29.3430	journal	March 1984
Maximally localized generalized Wannier functions for composite energy bands Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.12847	journal	November 1997
Maximally localized Wannier functions for entangled energy bands Souza, Ivo; Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035109	journal	December 2001
Electron-phonon interaction using Wannier functions Giustino, Feliciano; Cohen, Marvin L.; Louie, Steven G. Physical Review B, Vol. 76, Issue 16 https://doi.org/10.1103/PhysRevB.76.165108	journal	October 2007
Cluster scattering effects on phonon conduction in graphene Mingo, Natalio; Esfarjani, K.; Broido, D. A. Physical Review B, Vol. 81, Issue 4 https://doi.org/10.1103/PhysRevB.81.045408	journal	January 2010
Effect of nitrogen and vacancy defects on the thermal conductivity of diamond: An ab initio Green's function approach Katcho, N. A.; Carrete, J.; Li, Wu Physical Review B, Vol. 90, Issue 9 https://doi.org/10.1103/PhysRevB.90.094117	journal	September 2014
Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs Sjakste, J.; Vast, N.; Calandra, M. Physical Review B, Vol. 92, Issue 5 https://doi.org/10.1103/PhysRevB.92.054307	journal	August 2015
Thermoelectric coefficients of n -doped silicon from first principles via the solution of the Boltzmann transport equation Fiorentini, Mattia; Bonini, Nicola Physical Review B, Vol. 94, Issue 8 https://doi.org/10.1103/PhysRevB.94.085204	journal	August 2016
Theory of electron-plasmon coupling in semiconductors Caruso, Fabio; Giustino, Feliciano Physical Review B, Vol. 94, Issue 11 https://doi.org/10.1103/PhysRevB.94.115208	journal	September 2016
First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs Liu, Te-Huan; Zhou, Jiawei; Liao, Bolin Physical Review B, Vol. 95, Issue 7 https://doi.org/10.1103/PhysRevB.95.075206	journal	February 2017
Ab initio phonon scattering by dislocations Wang, Tao; Carrete, Jesús; van Roekeghem, Ambroise Physical Review B, Vol. 95, Issue 24 https://doi.org/10.1103/PhysRevB.95.245304	journal	June 2017
Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors Poncé, Samuel; Margine, Elena R.; Giustino, Feliciano Physical Review B, Vol. 97, Issue 12 https://doi.org/10.1103/PhysRevB.97.121201	journal	March 2018
Magnetotransport phenomena in p -doped diamond from first principles Macheda, Francesco; Bonini, Nicola Physical Review B, Vol. 98, Issue 20 https://doi.org/10.1103/PhysRevB.98.201201	journal	November 2018
Significant Reduction of Lattice Thermal Conductivity by the Electron-Phonon Interaction in Silicon with High Carrier Concentrations: A First-Principles Study Liao, Bolin; Qiu, Bo; Zhou, Jiawei Physical Review Letters, Vol. 114, Issue 11 https://doi.org/10.1103/PhysRevLett.114.115901	journal	March 2015
Fröhlich Electron-Phonon Vertex from First Principles Verdi, Carla; Giustino, Feliciano Physical Review Letters, Vol. 115, Issue 17 https://doi.org/10.1103/PhysRevLett.115.176401	journal	October 2015
Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids Brunin, Guillaume; Miranda, Henrique Pereira Coutada; Giantomassi, Matteo Physical Review Letters, Vol. 125, Issue 13 https://doi.org/10.1103/PhysRevLett.125.136601	journal	September 2020
Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN Jhalani, Vatsal A.; Zhou, Jin-Jian; Park, Jinsoo Physical Review Letters, Vol. 125, Issue 13 https://doi.org/10.1103/PhysRevLett.125.136602	journal	September 2020
Electron scattering by ionized impurities in semiconductors Chattopadhyay, D.; Queisser, H. J. Reviews of Modern Physics, Vol. 53, Issue 4 https://doi.org/10.1103/RevModPhys.53.745	journal	October 1981
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Electric Conduction in Phosphorus Doped Silicon at Low Temperatures Yamanouchi, Chikako; Mizuguchi, Kanji; Sasaki, Wataru Journal of the Physical Society of Japan, Vol. 22, Issue 3 https://doi.org/10.1143/JPSJ.22.859	journal	March 1967
OpenCoarrays: Open-source Transport Layers Supporting Coarray Fortran Compilers Fanfarillo, Alessandro; Burnus, Tobias; Cardellini, Valeria Proceedings of the 8th International Conference on Partitioned Global Address Space Programming Models - PGAS '14 https://doi.org/10.1145/2676870.2676876	conference	January 2014
PERTURBO: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics Zhou, Jin-Jian Mendeley https://doi.org/10.17632/34m2p6v79t.1	dataset	January 2021
FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity Ballantyne, John Mendeley https://doi.org/10.17632/jjcwt5436h	dataset	January 2021
First-principles simulation of electron transport and thermoelectric property of materials, including electron-phonon scattering, defect scattering, and phonon drag Jiawei, Zhou,; Te-Huan, Liu,; Qichen, Song, Materials Cloud https://doi.org/10.24435/materialscloud:5a-7s	dataset	January 2020
EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions Samuel, Poncé,; Roxana, Margine, Elena; Carla, Verdi, Materials Cloud https://doi.org/10.24435/materialscloud:tf-kf	dataset	January 2020
Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors Poncé, Samuel; Margine, Elena Roxana; Giustino, Feliciano Materials Cloud https://doi.org/10.24435/materialscloud:yk-6n	dataset	January 2020

Similar Records

Electron-phonon drag enhancement of transport properties from a fully coupled ab initio Boltzmann formalism

Journal Article · 2020 · Physical Review. B · OSTI ID:1853459

Protik, Nakib H.; Kozinsky, Boris

Colossal phonon drag enhanced thermopower in lightly doped diamond

Journal Article · 2022 · Materials Today Physics · OSTI ID:1876375

Li, C.; Protik, N. H.; Ordejón, P.; +1 more

Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion

Journal Article · 2015 · Proceedings of the National Academy of Sciences of the United States of America · OSTI ID:1235174

Zhou, Jiawei; Liao, Bolin; Qiu, Bo; +4 more

Related Subjects

electron drag
thermopower
36 MATERIALS SCIENCE
Boltzmann transport
Peltier effect
Seebeck effect
ab initio simulations
electrical conductivity
electron-phonon coupling
mobility
phonon drag
phonon-phonon coupling
thermal conductivity
thermoelectricity

Title: The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations

Citation Formats

References (62)

Similar Records

Related Subjects