Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles

Crystal symmetry; Electron mobility; Electron-phonon interactions; Electrons; Fourier transforms; Gallium arsenide; Gallium phosphide; Semiconducting gallium; Silicon compounds; Ab initio models; Brillouin zones; Computational costs; Filtering technique; Grid integration; Long-range potential; Matrix elements; Scattering potentials; III-V semiconductors

Abstract :

[en] We describe a new approach to compute the electron-phonon self-energy and carrier mobilities in semiconductors. Our implementation does not require a localized basis set to interpolate the electron-phonon matrix elements, with the advantage that computations can be easily automated. Scattering potentials are interpolated on dense q meshes using Fourier transforms and ab initio models to describe the long-range potentials generated by dipoles and quadrupoles. To reduce significantly the computational cost, we take advantage of crystal symmetries and employ the linear tetrahedron method and double-grid integration schemes, in conjunction with filtering techniques in the Brillouin zone. We report results for the electron mobility in Si, GaAs, and GaP obtained with this new methodology. © 2020 American Physical Society.

Research Center/Unit :

CESAM - Complex and Entangled Systems from Atoms to Materials - ULiège

Disciplines :

Physics

Author, co-author :

Brunin, G.; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-Louvain-la-Neuve, 1348, Belgium

Miranda, H. P. C.; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-Louvain-la-Neuve, 1348, Belgium

Giantomassi, M.; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-Louvain-la-Neuve, 1348, Belgium

Royo, M.; Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus Uab, Bellaterra, 08193, Spain

Stengel, M.; Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus Uab, Bellaterra, 08193, Spain, ICREA-Institució Catalana de Recerca i Estudis Avancąts, Barcelona, 08010, Spain

Verstraete, Matthieu ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures

Gonze, X.; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-Louvain-la-Neuve, 1348, Belgium, Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Nobel St. 3, Moscow, 143026, Russian Federation

Rignanese, G.-M.; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-Louvain-la-Neuve, 1348, Belgium

Hautier, G.; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-Louvain-la-Neuve, 1348, Belgium

Language :

English

Title :

Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles

Publication date :

2020

Journal title :

Physical Review. B

ISSN :

2469-9950

eISSN :

2469-9969

Publisher :

American Physical Society

Volume :

102

Issue :

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

CÉCI : Consortium des Équipements de Calcul Intensif

European Projects :

H2020 - 724529 - MULTIFLEXO - Hierarchical multiscale modeling of flexoelectricity and related materials properties from first principles

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique
ERC - European Research Council
MINECO - Gobierno de Espana. Ministerio de Economia y Competitividad
Generalitat de Catalunya
EU - European Union

Available on ORBi :

since 26 November 2021

Statistics

Number of views

45 (2 by ULiège)

Number of downloads

58 (1 by ULiège)

More statistics

Scopus citations^®

Scopus citations^®
without self-citations

OpenCitations

OpenAlex citations

Bibliography

F. Giustino, Rev. Mod. Phys. 89, 015003 (2017) RMPHAT 0034-6861 10.1103/RevModPhys.89.015003.
W. L. McMillan, Phys. Rev. 167, 331 (1968) PHRVAO 0031-899X 10.1103/PhysRev.167.331.
H. J. Choi, D. Roundy, H. Sun, M. L. Cohen, and S. G. Louie, Nature (London) 418, 758 (2002) NATUAS 0028-0836 10.1038/nature00898.
M. Lüders, M. A. L. Marques, N. N. Lathiotakis, A. Floris, G. Profeta, L. Fast, A. Continenza, S. Massidda, and E. K. U. Gross, Phys. Rev. B 72, 024545 (2005) PRBMDO 1098-0121 10.1103/PhysRevB.72.024545.
M. A. L. Marques, M. Lüders, N. N. Lathiotakis, G. Profeta, A. Floris, L. Fast, A. Continenza, E. K. U. Gross, and S. Massidda, Phys. Rev. B 72, 024546 (2005) PRBMDO 1098-0121 10.1103/PhysRevB.72.024546.
E. R. Margine and F. Giustino, Phys. Rev. B 90, 014518 (2014) PRBMDO 1098-0121 10.1103/PhysRevB.90.014518.
E. R. Margine, H. Lambert, and F. Giustino, Sci. Rep. 6, 21414 (2016) 2045-2322 10.1038/srep21414.
E. Kioupakis, P. Rinke, A. Schleife, F. Bechstedt, and C. G. Van de Walle, Phys. Rev. B 81, 241201 (R) (2010) PRBMDO 1098-0121 10.1103/PhysRevB.81.241201.
J. Noffsinger, E. Kioupakis, C. G. Van de Walle, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. 108, 167402 (2012) PRLTAO 0031-9007 10.1103/PhysRevLett.108.167402.
H. Peelaers, E. Kioupakis, and C. G. Van de Walle, Appl. Phys. Lett. 100, 011914 (2012) APPLAB 0003-6951 10.1063/1.3671162.
P. B. Allen and V. Heine, J. Phys. C 9, 2305 (1976) JPSOAW 0022-3719 10.1088/0022-3719/9/12/013.
P. B. Allen and M. Cardona, Phys. Rev. B 27, 4760 (1983) PRBMDO 0163-1829 10.1103/PhysRevB.27.4760.
S. Poncé, G. Antonius, Y. Gillet, P. Boulanger, J. Laflamme Janssen, A. Marini, M. Côté, and X. Gonze, Phys. Rev. B 90, 214304 (2014) PRBMDO 1098-0121 10.1103/PhysRevB.90.214304.
G. Antonius, S. Poncé, E. Lantagne-Hurtubise, G. Auclair, X. Gonze, and M. Côté, Phys. Rev. B 92, 085137 (2015) PRBMDO 1098-0121 10.1103/PhysRevB.92.085137.
S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, and X. Gonze, J. Chem. Phys. 143, 102813 (2015) JCPSA6 0021-9606 10.1063/1.4927081.
D. A. Broido, M. Malorny, G. Birner, N. Mingo, and D. A. Stewart, Appl. Phys. Lett. 91, 231922 (2007) APPLAB 0003-6951 10.1063/1.2822891.
B. Liao, B. Qiu, J. Zhou, S. Huberman, K. Esfarjani, and G. Chen, Phys. Rev. Lett. 114, 115901 (2015) PRLTAO 0031-9007 10.1103/PhysRevLett.114.115901.
T. Y. Kim, C.-H. Park, and N. Marzari, Nano Lett. 16, 2439 (2016) NALEFD 1530-6984 10.1021/acs.nanolett.5b05288.
B. Xu and M. J. Verstraete, Phys. Rev. Lett. 112, 196603 (2014) PRLTAO 0031-9007 10.1103/PhysRevLett.112.196603.
M. Bernardi, D. Vigil-Fowler, J. Lischner, J. B. Neaton, and S. G. Louie, Phys. Rev. Lett. 112, 257402 (2014) PRLTAO 0031-9007 10.1103/PhysRevLett.112.257402.
K. Krishnaswamy, B. Himmetoglu, Y. Kang, A. Janotti, and C. G. Van de Walle, Phys. Rev. B 95, 205202 (2017) 2469-9950 10.1103/PhysRevB.95.205202.
J. Ma, A. S. Nissimagoudar, and W. Li, Phys. Rev. B 97, 045201 (2018) 2469-9950 10.1103/PhysRevB.97.045201.
W. Li, Phys. Rev. B 92, 075405 (2015) PRBMDO 1098-0121 10.1103/PhysRevB.92.075405.
J. I. Mustafa, M. Bernardi, J. B. Neaton, and S. G. Louie, Phys. Rev. B 94, 155105 (2016) 2469-9950 10.1103/PhysRevB.94.155105.
B. Liao, J. Zhou, B. Qiu, M. S. Dresselhaus, and G. Chen, Phys. Rev. B 91, 235419 (2015) PRBMDO 1098-0121 10.1103/PhysRevB.91.235419.
S. Poncé, E. R. Margine, and F. Giustino, Phys. Rev. B 97, 121201 (R) (2018) 2469-9950 10.1103/PhysRevB.97.121201.
X. Zeng, S. Zhao, Z. Li, and J. Yang, Phys. Rev. B 98, 155443 (2018) 2469-9950 10.1103/PhysRevB.98.155443.
J.-J. Zhou and M. Bernardi, Phys. Rev. B 94, 201201 (R) (2016) 2469-9950 10.1103/PhysRevB.94.201201.
X. Gonze, P. Boulanger, and M. Côté, Ann. Phys. 523, 168 (2011) ANPYA2 0003-3804 10.1002/andp.201000100.
X. Gonze, F. Jollet, F. A. Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, Comput. Phys. Commun. 205, 106 (2016) CPHCBZ 0010-4655 10.1016/j.cpc.2016.04.003.
X. Gonze, B. Amadon, G. Antonius, F. Arnardi, L. Baguet, J.-M. Beuken, J. Bieder, F. Bottin, J. Bouchet, E. Bousquet, Comput. Phys. Commun. 248, 107042 (2019) CPHCBZ 0010-4655 10.1016/j.cpc.2019.107042.
A. Marini, Phys. Rev. Lett. 101, 106405 (2008) PRLTAO 0031-9007 10.1103/PhysRevLett.101.106405.
A. Marini, C. Hogan, M. Grüning, and D. Varsano, Comput. Phys. Commun. 180, 1392 (2009) CPHCBZ 0010-4655 10.1016/j.cpc.2009.02.003.
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, J. Phys.: Condens. Matter 21, 395502 (2009) JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502.
S. Poncé, E. R. Margine, C. Verdi, and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) CPHCBZ 0010-4655 10.1016/j.cpc.2016.07.028.
N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt, Rev. Mod. Phys. 84, 1419 (2012) RMPHAT 0034-6861 10.1103/RevModPhys.84.1419.
M. J. Van Setten, M. Giantomassi, E. Bousquet, M. J. Verstraete, D. R. Hamann, X. Gonze, and G.-M. Rignanese, Comput. Phys. Commun. 226, 39 (2018) CPHCBZ 0010-4655 10.1016/j.cpc.2018.01.012.
L. A. Agapito and M. Bernardi, Phys. Rev. B 97, 235146 (2018) 2469-9950 10.1103/PhysRevB.97.235146.
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, Comput. Phys. Commun. 180, 2582 (2009) CPHCBZ 0010-4655 10.1016/j.cpc.2009.07.007.
A. Eiguren and C. Ambrosch-Draxl, Phys. Rev. B 78, 045124 (2008) PRBMDO 1098-0121 10.1103/PhysRevB.78.045124.
G. Brunin, H. P. C. Miranda, M. Giantomassi, M. Royo, M. Stengel, M. J. Verstraete, X. Gonze, G.-M. Rignanese, and G. Hautier, Phys. Rev. Lett. 125, 136601 (2020) 10.1103/PhysRevLett.125.136601.
G. D. Mahan, Many-Particle Physics (Springer, New York, 2014).
A. Marini, S. Poncé, and X. Gonze, Phys. Rev. B 91, 224310 (2015) PRBMDO 1098-0121 10.1103/PhysRevB.91.224310.
X. Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997) PRBMDO 0163-1829 10.1103/PhysRevB.55.10355.
S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001) RMPHAT 0034-6861 10.1103/RevModPhys.73.515.
M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992) RMPHAT 0034-6861 10.1103/RevModPhys.64.1045.
F. Giustino, M. L. Cohen, and S. G. Louie, Phys. Rev. B 76, 165108 (2007) PRBMDO 1098-0121 10.1103/PhysRevB.76.165108.
L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982) PRLTAO 0031-9007 10.1103/PhysRevLett.48.1425.
W. Kohn, Phys. Rev. Lett. 2, 393 (1959) PRLTAO 0031-9007 10.1103/PhysRevLett.2.393.
P. Vogl, Phys. Rev. B 13, 694 (1976) 0556-2805 10.1103/PhysRevB.13.694.
M. Stengel, Phys. Rev. B 88, 174106 (2013) PRBMDO 1098-0121 10.1103/PhysRevB.88.174106.
C. Verdi and F. Giustino, Phys. Rev. Lett. 115, 176401 (2015) PRLTAO 0031-9007 10.1103/PhysRevLett.115.176401.
M. Royo and M. Stengel, Phys. Rev. X 9, 021050 (2019) 2160-3308 10.1103/PhysRevX.9.021050.
J. Sjakste, N. Vast, M. Calandra, and F. Mauri, Phys. Rev. B 92, 054307 (2015) PRBMDO 1098-0121 10.1103/PhysRevB.92.054307.
D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, M. Marsili, F. Paleari, A. Marrazzo, J. Phys. Condens. Matter 31, 325902 (2019) JCOMEL 0953-8984 10.1088/1361-648X/ab15d0.
G. K. H. Madsen, J. Carrete, and M. J. Verstraete, Comput. Phys. Commun. 231, 140 (2018) CPHCBZ 0010-4655 10.1016/j.cpc.2018.05.010.
N. W. Ashcroft and N. D. Mermin, Solid State Physics, 1st ed. (Saunders College, 1976).
G. Pizzi, D. Volja, B. Kozinsky, M. Fornari, and N. Marzari, Comput. Phys. Commun. 185, 422 (2014) CPHCBZ 0010-4655 10.1016/j.cpc.2013.09.015.
D. G. Shankland, Int. J. Quantum Chem. 5, 497 (1971) IJQCB2 0020-7608 10.1002/qua.560050857.
R. N. Euwema, D. J. Stukel, T. C. Collins, J. S. DeWitt, and D. G. Shankland, Phys. Rev. 178, 1419 (1969) PHRVAO 0031-899X 10.1103/PhysRev.178.1419.
D. D. Koelling and J. H. Wood, J. Comput. Phys. 67, 253 (1986) JCTPAH 0021-9991 10.1016/0021-9991(86)90261-5.
G. K. H. Madsen and D. J. Singh, Comput. Phys. Commun. 175, 67 (2006) CPHCBZ 0010-4655 10.1016/j.cpc.2006.03.007.
R. Del Sole and R. Girlanda, Phys. Rev. B 48, 11789 (1993) PRBMDO 0163-1829 10.1103/PhysRevB.48.11789.
P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B 49, 16223 (1994) PRBMDO 0163-1829 10.1103/PhysRevB.49.16223.
T. Sohier, D. Campi, N. Marzari, and M. Gibertini, Phys. Rev. Mater. 2, 114010 (2018) 10.1103/PhysRevMaterials.2.114010.
T.-H. Liu, J. Zhou, B. Liao, D. J. Singh, and G. Chen, Phys. Rev. B 95, 075206 (2017) 2469-9950 10.1103/PhysRevB.95.075206.
D. Kammerlander, S. Botti, M. A. L. Marques, A. Marini, and C. Attaccalite, Phys. Rev. B 86, 125203 (2012) PRBMDO 1098-0121 10.1103/PhysRevB.86.125203.
Y. Gillet, M. Giantomassi, and X. Gonze, Comput. Phys. Commun. 203, 83 (2016) CPHCBZ 0010-4655 10.1016/j.cpc.2016.02.008.
M. Fiorentini and N. Bonini, Phys. Rev. B 94, 085204 (2016) 2469-9950 10.1103/PhysRevB.94.085204.
N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991) PRBMDO 0163-1829 10.1103/PhysRevB.43.1993.
J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992) PRBMDO 0163-1829 10.1103/PhysRevB.45.13244.
D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980) PRLTAO 0031-9007 10.1103/PhysRevLett.45.566.
See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.102.094308 for more information about computational details and results, which includes Refs. [83-88].
M. Giantomassi, abipy project, https://github.com/abinit/abipy.
G. Hautier, A. Miglio, G. Ceder, G. M. Rignanese, and X. Gonze, Nat. Commun. 4, 2292 (2013) 2041-1723 10.1038/ncomms3292.
A. Bhatia, G. Hautier, T. Nilgianskul, A. Miglio, J. Sun, H. J. Kim, K. H. Kim, S. Chen, G. M. Rignanese, X. Gonze, and J. Suntivich, Chem. Mater. 28, 30 (2016) CMATEX 0897-4756 10.1021/acs.chemmater.5b03794.
F. Ricci, W. Chen, U. Aydemir, G. J. Snyder, G.-M. Rignanese, A. Jain, and G. Hautier, Sci. Data. 4, 170085 (2017) 2052-4463 10.1038/sdata.2017.85.
M. Darnon, R. Varache, M. Descazeaux, T. Quinci, M. Martin, T. Baron, and D. Munõz, AIP Conf. Proc. 1679, 040003 (2015) APCPCS 0094-243X 10.1063/1.4931514.
X. Gonze, Phys. Rev. B 55, 10337 (1997) PRBMDO 0163-1829 10.1103/PhysRevB.55.10337.
X. Gonze, P. Ghosez, and R. W. Godby, Phys. Rev. Lett. 74, 4035 (1995) PRLTAO 0031-9007 10.1103/PhysRevLett.74.4035.
G. F. Bassani and G. P. Parravicini, Electronic States and Optical Transitions in Solids, 1st ed. (Pergamon Press, Oxford, New York, 1975).
M. S. Hybertsen and S. G. Louie, Phys. Rev. B 35, 5585 (1987) PRBMDO 0163-1829 10.1103/PhysRevB.35.5585.
G. Petretto, S. Dwaraknath, H. P. C. Miranda, D. Winston, M. Giantomassi, M. J. Van Setten, X. Gonze, K. A. Persson, G. Hautier, and G. M. Rignanese, Sci. Data. 5, 180065 (2018) 2052-4463 10.1038/sdata.2018.65.
D. R. Hamann, Phys. Rev. B 88, 085117 (2013) PRBMDO 1098-0121 10.1103/PhysRevB.88.085117.
A. Damle and L. Lin, Multiscale Model. Simul. 16, 1392 (2018) 1540-3459 10.1137/17M1129696.
W. E. Pickett, Comput. Phys. Rep. 9, 115 (1989) CPHREF 0167-7977 10.1016/0167-7977(89)90002-6.
S. Calnan and A. N. Tiwari, Thin Solid Films 518, 1839 (2010) THSFAP 0040-6090 10.1016/j.tsf.2009.09.044.
I.-T. Lu, J.-J. Zhou, and M. Bernardi, Phys. Rev. Mater. 3, 033804 (2019) 10.1103/PhysRevMaterials.3.033804.
V. A. Jhalani, J.-J. Zhou, J. Park, C. E. Dreyer, and M. Bernardi, Phys. Rev. Lett. 125, 136602 (2020) 10.1103/PhysRevLett.125.136602.
J. Park, J.-J. Zhou, V. A. Jhalani, C. E. Dreyer, and M. Bernardi, Phys. Rev. B 102, 125203 (2020) 10.1103/PhysRevB.102.125203.