Spin-phonon relaxation times in centrosymmetric materials from first principles

Park, Jinsoo; Zhou, Jin-Jian; Bernardi, Marco

doi:10.1103/physrevb.101.045202

Spin-phonon relaxation times in centrosymmetric materials from first principles

Journal Article · Mon Jan 13 00:00:00 EST 2020 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.101.045202· OSTI ID:1803597

Park, Jinsoo ^[1]; Zhou, Jin-Jian ^[2]; Bernardi, Marco ^[2]

California Institute of Technology (CalTech), Pasadena, CA (United States); OSTI
California Institute of Technology (CalTech), Pasadena, CA (United States)

We present a first-principles approach for computing the phonon-limited $$T_1$$ spin relaxation time due to the Elliott-Yafet mechanism. Our scheme combines fully relativistic spin-flip electron-phonon interactions with an approach to compute the effective spin of band electrons in materials with inversion symmetry. In this work, we apply our method to silicon and diamond, for which we compute the temperature dependence of the spin relaxation times and analyze the contributions to spin relaxation from different phonons and valley processes. The computed spin relaxation times in silicon are in excellent agreement with experiment in the 50–300 K temperature range. In diamond, we predict intrinsic spin relaxation times of 540 μ s at 77 K and 2.3 μ s at 300 K. We show that the spin-flip and momentum relaxation mechanisms are governed by distinct microscopic processes. Our work enables precise predictions of spin-phonon relaxation times in a wide range of materials, providing microscopic insight into spin relaxation and guiding the development of spin-based quantum technologies.

View Accepted Manuscript (DOE)

Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Organization:: Korea Foundation for Advanced Studies; National Science Foundation (NSF); USDOE Office of Science (SC)

Grant/Contract Number:: SC0019166

OSTI ID:: 1803597

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 4 Vol. 101; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (80)

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni Computer Physics Communications, Vol. 185, Issue 8 https://doi.org/10.1016/j.cpc.2014.05.003	journal	August 2014
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table van Setten, M. J.; Giantomassi, M.; Bousquet, E. Computer Physics Communications, Vol. 226 https://doi.org/10.1016/j.cpc.2018.01.012	journal	May 2018
Ultrafast Hot Carrier Dynamics in GaN and Its Impact on the Efficiency Droop Jhalani, Vatsal A.; Zhou, Jin-Jian; Bernardi, Marco Nano Letters, Vol. 17, Issue 8 https://doi.org/10.1021/acs.nanolett.7b02212	journal	July 2017
Spin Relaxation in Single-Layer Graphene with Tunable Mobility Han, Wei; Chen, Jen-Ru; Wang, Deqi Nano Letters, Vol. 12, Issue 7 https://doi.org/10.1021/nl301567n	journal	June 2012
Electronic measurement and control of spin transport in silicon Appelbaum, Ian; Huang, Biqin; Monsma, Douwe J. Nature, Vol. 447, Issue 7142 https://doi.org/10.1038/nature05803	journal	May 2007
Nanoscale imaging magnetometry with diamond spins under ambient conditions Balasubramanian, Gopalakrishnan; Chan, I. Y.; Kolesov, Roman Nature, Vol. 455, Issue 7213 https://doi.org/10.1038/nature07278	journal	October 2008
The birth of topological insulators Moore, Joel E. Nature, Vol. 464, Issue 7286 https://doi.org/10.1038/nature08916	journal	March 2010
A programmable two-qubit quantum processor in silicon Watson, T. F.; Philips, S. G. J.; Kawakami, E. Nature, Vol. 555, Issue 7698 https://doi.org/10.1038/nature25766	journal	February 2018
A coherent spin–photon interface in silicon Mi, X.; Benito, M.; Putz, S. Nature, Vol. 555, Issue 7698 https://doi.org/10.1038/nature25769	journal	February 2018
Silicon spintronics Jansen, Ron Nature Materials, Vol. 11, Issue 5 https://doi.org/10.1038/nmat3293	journal	April 2012
Spintronics and pseudospintronics in graphene and topological insulators Pesin, Dmytro; MacDonald, Allan H. Nature Materials, Vol. 11, Issue 5 https://doi.org/10.1038/nmat3305	journal	April 2012
Coherent control of single spins in silicon carbide at room temperature Widmann, Matthias; Lee, Sang-Yun; Rendler, Torsten Nature Materials, Vol. 14, Issue 2 https://doi.org/10.1038/nmat4145	journal	December 2014
Graphene spintronics Han, Wei; Kawakami, Roland K.; Gmitra, Martin Nature Nanotechnology, Vol. 9, Issue 10 https://doi.org/10.1038/nnano.2014.214	journal	October 2014
The multiple directions of antiferromagnetic spintronics Jungwirth, T.; Sinova, J.; Manchon, A. Nature Physics, Vol. 14, Issue 3 https://doi.org/10.1038/s41567-018-0063-6	journal	March 2018
Topological antiferromagnetic spintronics Šmejkal, Libor; Mokrousov, Yuriy; Yan, Binghai Nature Physics, Vol. 14, Issue 3 https://doi.org/10.1038/s41567-018-0064-5	journal	March 2018
Material platforms for spin-based photonic quantum technologies Atatüre, Mete; Englund, Dirk; Vamivakas, Nick Nature Reviews Materials, Vol. 3, Issue 5 https://doi.org/10.1038/s41578-018-0008-9	journal	April 2018
The Elliott-Yafet theory of spin relaxation generalized for large spin-orbit coupling Kiss, Annamária; Szolnoki, Lénard; Simon, Ferenc Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep22706	journal	March 2016
Temperature dependence of spin lifetime of conduction electrons in bulk germanium Guite, Chinkhanlun; Venkataraman, V. Applied Physics Letters, Vol. 101, Issue 25 https://doi.org/10.1063/1.4772500	journal	December 2012
Spin-lattice relaxation of conduction electrons in silicon Lancaster, G.; Wyk, J. A. van; Schneider, E. E. Proceedings of the Physical Society, Vol. 84, Issue 1 https://doi.org/10.1088/0370-1328/84/1/304	journal	July 1964
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
Introduction to spin-polarized ballistic hot electron injection and detection in silicon Appelbaum, Ian Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 369, Issue 1951 https://doi.org/10.1098/rsta.2011.0137	journal	September 2011
Theory of the Effect of Spin-Orbit Coupling on Magnetic Resonance in Some Semiconductors Elliott, R. J. Physical Review, Vol. 96, Issue 2 https://doi.org/10.1103/PhysRev.96.266	journal	October 1954
Contact-Induced Spin Relaxation in Graphene Nonlocal Spin Valves Stecklein, Gordon; Crowell, Paul A.; Li, Jing Physical Review Applied, Vol. 6, Issue 5 https://doi.org/10.1103/PhysRevApplied.6.054015	journal	November 2016
Spin relaxation of conduction electrons in n -type indium antimonide at low temperature Chazalviel, J. -N. Physical Review B, Vol. 11, Issue 4 https://doi.org/10.1103/PhysRevB.11.1555	journal	February 1975
Spin relaxation of photoelectrons in p -type gallium arsenide Fishman, Guy; Lampel, Georges Physical Review B, Vol. 16, Issue 2 https://doi.org/10.1103/PhysRevB.16.820	journal	July 1977
Spin Resonance of Localized and Delocalized Electrons in Phosphorus-Doped Silicon between 20 and 30 °K Lépine, Daniel J. Physical Review B, Vol. 2, Issue 7 https://doi.org/10.1103/PhysRevB.2.2429	journal	October 1970
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevB.49.16223	journal	June 1994
Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials Theurich, Gerhard; Hill, Nicola A. Physical Review B, Vol. 64, Issue 7 https://doi.org/10.1103/PhysRevB.64.073106	journal	July 2001
Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation Wang, Xinjie; Yates, Jonathan R.; Souza, Ivo Physical Review B, Vol. 74, Issue 19 https://doi.org/10.1103/PhysRevB.74.195118	journal	November 2006
Spectral and Fermi surface properties from Wannier interpolation Yates, Jonathan R.; Wang, Xinjie; Vanderbilt, David Physical Review B, Vol. 75, Issue 19 https://doi.org/10.1103/PhysRevB.75.195121	journal	May 2007
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
Spin dephasing in drift-dominated semiconductor spintronics devices Huang, Biqin; Appelbaum, Ian Physical Review B, Vol. 77, Issue 16 https://doi.org/10.1103/PhysRevB.77.165331	journal	April 2008
Dominant spin relaxation mechanism in compound organic semiconductors Bandyopadhyay, Supriyo Physical Review B, Vol. 81, Issue 15 https://doi.org/10.1103/PhysRevB.81.153202	journal	April 2010
Electron spin-phonon interaction symmetries and tunable spin relaxation in silicon and germanium Tang, Jian-Ming; Collins, Brian T.; Flatté, Michael E. Physical Review B, Vol. 85, Issue 4 https://doi.org/10.1103/PhysRevB.85.045202	journal	January 2012
Gauge freedom for degenerate Bloch states Pientka, F.; Gradhand, M.; Fedorov, D. V. Physical Review B, Vol. 86, Issue 5 https://doi.org/10.1103/PhysRevB.86.054413	journal	August 2012
Analysis of phonon-induced spin relaxation processes in silicon Song, Yang; Dery, Hanan Physical Review B, Vol. 86, Issue 8 https://doi.org/10.1103/PhysRevB.86.085201	journal	August 2012
Intrinsic spin lifetime of conduction electrons in germanium Li, Pengke; Song, Yang; Dery, Hanan Physical Review B, Vol. 86, Issue 8 https://doi.org/10.1103/PhysRevB.86.085202	journal	August 2012
Long-distance spin transport in high-mobility graphene on hexagonal boron nitride Zomer, P. J.; Guimarães, M. H. D.; Tombros, N. Physical Review B, Vol. 86, Issue 16 https://doi.org/10.1103/PhysRevB.86.161416	journal	October 2012
Spin relaxation and the Elliott-Yafet parameter in W(001) ultrathin films: Surface states, anisotropy, and oscillation effects Long, Nguyen H.; Mavropoulos, Phivos; Zimmermann, Bernd Physical Review B, Vol. 87, Issue 22 https://doi.org/10.1103/PhysRevB.87.224420	journal	June 2013
Spin-orbit coupling and spin relaxation in phosphorene: Intrinsic versus extrinsic effects Kurpas, Marcin; Gmitra, Martin; Fabian, Jaroslav Physical Review B, Vol. 94, Issue 15 https://doi.org/10.1103/PhysRevB.94.155423	journal	October 2016
Ab initio electron mobility and polar phonon scattering in GaAs Zhou, Jin-Jian; Bernardi, Marco Physical Review B, Vol. 94, Issue 20 https://doi.org/10.1103/PhysRevB.94.201201	journal	November 2016
Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal Lee, Nien-En; Zhou, Jin-Jian; Agapito, Luis A. Physical Review B, Vol. 97, Issue 11 https://doi.org/10.1103/PhysRevB.97.115203	journal	March 2018
Ab initio electron-phonon interactions using atomic orbital wave functions Agapito, Luis A.; Bernardi, Marco Physical Review B, Vol. 97, Issue 23 https://doi.org/10.1103/PhysRevB.97.235146	journal	June 2018
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Theory of the Spin Relaxation of Conduction Electrons in Silicon Cheng, J. L.; Wu, M. W.; Fabian, J. Physical Review Letters, Vol. 104, Issue 1 https://doi.org/10.1103/PhysRevLett.104.016601	journal	January 2010
Spin Relaxation in Single-Layer and Bilayer Graphene Han, Wei; Kawakami, R. K. Physical Review Letters, Vol. 107, Issue 4 https://doi.org/10.1103/PhysRevLett.107.047207	journal	July 2011
Full First-Principles Theory of Spin Relaxation in Group-IV Materials Restrepo, O. D.; Windl, W. Physical Review Letters, Vol. 109, Issue 16 https://doi.org/10.1103/PhysRevLett.109.166604	journal	October 2012
Anisotropy of Spin Relaxation in Metals Zimmermann, Bernd; Mavropoulos, Phivos; Heers, Swantje Physical Review Letters, Vol. 109, Issue 23 https://doi.org/10.1103/PhysRevLett.109.236603	journal	December 2012
Transport Theory of Monolayer Transition-Metal Dichalcogenides through Symmetry Song, Yang; Dery, Hanan Physical Review Letters, Vol. 111, Issue 2 https://doi.org/10.1103/PhysRevLett.111.026601	journal	July 2013
Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon Bernardi, Marco; Vigil-Fowler, Derek; Lischner, Johannes Physical Review Letters, Vol. 112, Issue 25 https://doi.org/10.1103/PhysRevLett.112.257402	journal	June 2014
Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO 3 Perovskite from First Principles Zhou, Jin-Jian; Hellman, Olle; Bernardi, Marco Physical Review Letters, Vol. 121, Issue 22 https://doi.org/10.1103/PhysRevLett.121.226603	journal	November 2018
Spin Relaxation of Conduction Electrons in Polyvalent Metals: Theory and a Realistic Calculation Fabian, J.; Das Sarma, S. Physical Review Letters, Vol. 81, Issue 25 https://doi.org/10.1103/PhysRevLett.81.5624	journal	December 1998
Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility Lu, I-Te; Zhou, Jin-Jian; Bernardi, Marco Physical Review Materials, Vol. 3, Issue 3 https://doi.org/10.1103/PhysRevMaterials.3.033804	journal	March 2019
Towards a Room-Temperature Spin Quantum Bus in Diamond via Electron Photoionization, Transport, and Capture Doherty, M. W.; Meriles, C. A.; Alkauskas, A. Physical Review X, Vol. 6, Issue 4 https://doi.org/10.1103/PhysRevX.6.041035	journal	November 2016
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
Spintronics: Fundamentals and applications Žutić, Igor; Fabian, Jaroslav; Das Sarma, S. Reviews of Modern Physics, Vol. 76, Issue 2 https://doi.org/10.1103/RevModPhys.76.323	journal	April 2004
Maximally localized Wannier functions: Theory and applications Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R. Reviews of Modern Physics, Vol. 84, Issue 4 https://doi.org/10.1103/RevModPhys.84.1419	journal	October 2012
Silicon spintronics Appelbaum, Ian 2009 10th International Conference on Ultimate Integration on Silicon (ULIS, 2009 10th International Conference on Ultimate Integration of Silicon https://doi.org/10.1109/ulis.2009.4897526	conference	March 2009
Graphene spintronics Shiraishi, Masashi SPIE NanoScience + Engineering, SPIE Proceedings https://doi.org/10.1117/12.861584	conference	August 2010
First-principles dynamics of electrons and phonons* Bernardi, Marco The European Physical Journal B, Vol. 89, Issue 11 https://doi.org/10.1140/epjb/e2016-70399-4	journal	November 2016
Silicon Spintronics Appelbaum, Ian International Journal of High Speed Electronics and Systems, Vol. 18, Issue 04 https://doi.org/10.1142/s0129156408005825	journal	December 2008
Semiconductor spintronics Fabian, Jaroslav; Matos-Abiague, Alex; Ertler, Christian Acta Physica Slovaca. Reviews and Tutorials, Vol. 57, Issue 4-5 https://doi.org/10.2478/v10155-010-0086-8	journal	August 2007
Semiconductor Spintronics Fabian, J.; Matos-Abiague, A.; Ertler, C. arXiv https://doi.org/10.48550/arxiv.0711.1461	text	January 2007
Spin Dephasing in Drift-Dominated Semiconductor Spintronics Devices Huang, Biqin; Appelbaum, Ian arXiv https://doi.org/10.48550/arxiv.0801.1790	text	January 2008
Introduction to Spin-Polarized Ballistic Hot Electron Injection and Detection in Silicon Appelbaum, Ian arXiv https://doi.org/10.48550/arxiv.0910.2606	preprint	January 2009
Full first-principles theory of spin relaxation in group-IV materials Restrepo, Oscar D.; Windl, Wolfgang arXiv https://doi.org/10.48550/arxiv.1010.5436	preprint	January 2010
Maximally localized Wannier functions: Theory and applications Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R. arXiv https://doi.org/10.48550/arxiv.1112.5411	text	January 2011
Analysis of phonon-induced spin relaxation processes in silicon Song, Yang; Dery, Hanan arXiv https://doi.org/10.48550/arxiv.1201.6660	text	January 2012
Intrinsic Spin Lifetime of Conduction Electrons in Germanium Li, Pengke; Song, Yang; Dery, Hanan arXiv https://doi.org/10.48550/arxiv.1205.1829	text	January 2012
Spin Relaxation in Single Layer Graphene with Tunable Mobility Han, Wei; Chen, Jen-Ru; Wang, Deqi arXiv https://doi.org/10.48550/arxiv.1206.6941	text	January 2012
Spin relaxation and the Elliott-Yafet parameter in W(001) ultrathin films: surface states, anisotropy and oscillation effects Long, Nguyen H.; Mavropoulos, Phivos; Zimmermann, Bernd arXiv https://doi.org/10.48550/arxiv.1302.0140	text	January 2013
Coherent control of single spins in silicon carbide at room temperature Widmann, Matthias; Lee, Sang-Yun; Rendler, Torsten arXiv https://doi.org/10.48550/arxiv.1407.0180	text	January 2014
The Elliott-Yafet theory of spin relaxation generalized for large spin-orbit coupling Kiss, Annamária; Szolnoki, Lénárd; Simon, Ferenc arXiv https://doi.org/10.48550/arxiv.1512.03204	text	January 2015
A programmable two-qubit quantum processor in silicon Watson, T. F.; Philips, S. G. J.; Kawakami, E. arXiv https://doi.org/10.48550/arxiv.1708.04214	text	January 2017
Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions Agapito, Luis A.; Bernardi, Marco arXiv https://doi.org/10.48550/arxiv.1803.06374	text	January 2018
Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation Wang, Xinjie; Yates, Jonathan R.; Souza, Ivo arXiv https://doi.org/10.48550/arxiv.cond-mat/0608257	text	January 2006
Spectral and Fermi surface properties from Wannier interpolation Yates, Jonathan R.; Wang, Xinjie; Vanderbilt, David arXiv https://doi.org/10.48550/arxiv.cond-mat/0702554	text	January 2007
Spintronics: fundamentals and applications Zutic, Igor; Fabian, Jaroslav; Sarma, S. Das Universität Regensburg https://doi.org/10.5283/epub.1823	text	January 2004
Spin-orbit coupling and spin relaxation in phosphorene: Intrinsic versus extrinsic effects Fabian, Jaroslav; Kurpas, Marcin; Gmitra, Martin Universität Regensburg https://doi.org/10.5283/epub.34896	text	January 2016
Silicon Spintronics Jansen, R. Extended Abstracts of the 2009 International Conference on Solid State Devices and Materials https://doi.org/10.7567/ssdm.2009.k-9-1	conference	October 2009

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