Collective dipole effects in ionic transport under electric fields.
Journal
Nature communications
ISSN: 2041-1723
Titre abrégé: Nat Commun
Pays: England
ID NLM: 101528555
Informations de publication
Date de publication:
03 Jul 2020
03 Jul 2020
Historique:
received:
07
10
2019
accepted:
20
05
2020
entrez:
5
7
2020
pubmed:
6
7
2020
medline:
6
7
2020
Statut:
epublish
Résumé
In the context of ionic transport in solids, the variation of a migration barrier height under electric fields is traditionally assumed to be equal to the classical electric work of a point charge that carries the transport charge. However, how reliable is this phenomenological model and how does it fare with respect to Modern Theory of Polarization? In this work, we show that such a classical picture does not hold in general as collective dipole effects may be critical. Such effects are unraveled by an appropriate polarization decomposition and by an expression that we derive, which defines the equivalent polarization-work charge. The equivalent polarization-work charge is not equal neither to the transported charge, nor to the Born effective charge of the migrating atom alone, but it is defined by the total polarization change at the transition state. Our findings are illustrated by oxygen charged defects in MgO and in SiO
Identifiants
pubmed: 32620904
doi: 10.1038/s41467-020-17173-w
pii: 10.1038/s41467-020-17173-w
pmc: PMC7335081
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
3330Références
Grasselli, F. & Baroni, S. Topological quantization and gauge invariance of charge transport in liquid insulators. Nat. Phys. https://doi.org/10.1038/s41567-019-0562-0 (2019).
Cabrera, N. & Mott, N. F. Theory of the oxidation of metals. Rep. Prog. Phys. 12, 163 (1949).
doi: 10.1088/0034-4885/12/1/308
Mott, N. F. & Gurney, R. W. Electronic Processes in Ionic Crystals 2nd edn (Clarendon Press, 1953).
Lawless, K. R. The oxidation of metals. Rep. Prog. Phys. 37, 231–316 (1974).
doi: 10.1088/0034-4885/37/2/002
Dignam, M. J. Ion transport in solids under conditions which include large electric fields. J. Phys. Chem. Solids 29, 249–260 (1968).
doi: 10.1016/0022-3697(68)90069-3
Sasikumar, K. et al. Evolutionary optimization of a charge transfer ionic potential model for Ta/Ta-Oxide heterointerfaces. Chem. Mater. 29, 3603–3614 (2017).
doi: 10.1021/acs.chemmater.7b00312
Martirosyan, K. S. & Zyskin, M. Reactive self-heating model of aluminum spherical nanoparticles. Appl. Phys. Lett. 102, 053112 (2013).
doi: 10.1063/1.4790823
Raffone, F. & Cicero, G. Unveiling the fundamental role of temperature in RRAM Switching Mechanism by multiscale simulations. ACS Appl. Mater. Interfaces 10, 7512–7519 (2018).
doi: 10.1021/acsami.8b00443
Aldana, S. et al. An in-depth description of bipolar resistive switching in Cu/HfO
doi: 10.1063/1.5020148
Menzel, S. Simulation and modeling of the switching dynamics in resistive switching devices. ECS Trans. 69, 19–32 (2015).
doi: 10.1149/06903.0019ecst
Dirkmann, S. & Mussenbrock, T. Resistive switching in memristive electrochemical metallization devices. AIP Adv. 7, 065006 (2017).
doi: 10.1063/1.4985443
Sadi, T., Wang, L., Gerrer, L. & Asenov, A. Physical simulation of Si-based resistive random-access memory devices. In 2015 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) 385–388 (2015).
Sadi, T. et al. Investigation of resistance switching in SiO
Han, L. et al. Interrogation of bimetallic particle oxidation in three dimensions at the nanoscale. Nat. Commun. 7, 13335 (2016).
doi: 10.1038/ncomms13335
Apolinário, A. et al. Modeling the growth kinetics of anodic TiO
doi: 10.1021/jz502380b
Choksi, A. J., Lal, R. & Chandorkar, A. N. Growth kinetics of silicon dioxide on silicon in an inductively coupled rf plasma at constant anodization currents. J. Appl. Phys. 72, 1550–1557 (1992).
doi: 10.1063/1.351724
Pratt, A. et al. Enhanced oxidation of nanoparticles through strain-mediated ionic transport. Nat. Mater. 13, 26 (2013).
doi: 10.1038/nmat3785
Liu, Y. et al. Enhanced oxidation resistance of active nanostructures via dynamic size effect. Nat. Commun. 8, 14459 (2017).
doi: 10.1038/ncomms14459
El-Sayed, A.-M., Watkins, M. B., Grasser, T. & Shluger, A. L. Effect of electric field on migration of defects in oxides: Vacancies and interstitials in bulk MgO. Phys. Rev. B 98, 064102 (2018).
doi: 10.1103/PhysRevB.98.064102
Bean, C. P., Fisher, J. C. & Vermilyea, D. A. Ionic conductivity of tantalum oxide at very high fields. Phys. Rev. 101, 551–554 (1956).
doi: 10.1103/PhysRev.101.551
Strukov, D. B. & Williams, R. S. Exponential ionic drift: fast switching and low volatility of thin-film memristors. Appl. Phys. A 94, 515–519 (2009).
doi: 10.1007/s00339-008-4975-3
Meuffels, P. & Schroeder, H. Comment on “exponential ionic drift: fast switching and low volatility of thin-film memristors” by D.B. Strukov and R.S. Williams in Appl. Phys. A (2009) 94, 515–519. Appl. Phys. A 105, 65 (2011).
Resta, R. Macroscopic polarization in crystalline dielectrics: the geometric phase approach. Rev. Mod. Phys. 66, 899–915 (1994).
doi: 10.1103/RevModPhys.66.899
Umari, P. & Pasquarello, A. Ab initio molecular dynamics in a finite homogeneous electric field. Phys. Rev. Lett. 89, 157602 (2002).
doi: 10.1103/PhysRevLett.89.157602
Nunes, R. W. & Gonze, X. Berry-phase treatment of the homogeneous electric field perturbation in insulators. Phys. Rev. B 63, 155107 (2001).
doi: 10.1103/PhysRevB.63.155107
Youssef, M., Van Vliet, K. J. & Yildiz, B. Polarizing oxygen vacancies in insulating metal oxides under a high electric field. Phys. Rev. Lett. 119, 126002 (2017).
doi: 10.1103/PhysRevLett.119.126002
Tominaga, Y. Ion-conductive polymer electrolytes based on poly(ethylene carbonate) and its derivatives. Polym. J. 49, 291–299 (2017).
doi: 10.1038/pj.2016.115
Liu, W. et al. Enhancing ionic conductivity in composite polymer electrolytes with well-aligned ceramic nanowires. Nat. Energy 2, 17035 (2017).
doi: 10.1038/nenergy.2017.35
Nomad. https://nomad-coe.eu/ (2017).
Materialsclouds. https://www.materialscloud.org/home (2015).
Giannozzi, P. et al. Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. 21, 395502 (2009).
Giannozzi, P. et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. J. Phys. 29, 465901 (2017).
Perdew, J. P. & Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 23, 5048–5079 (1981).
doi: 10.1103/PhysRevB.23.5048
Henkelman, G. & Jónsson, H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J. Chem. Phys. 113, 9978–9985 (2000).
doi: 10.1063/1.1323224
Henkelman, G., Uberuaga, B. P. & Jónsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 113, 9901–9904 (2000).
doi: 10.1063/1.1329672
King-Smith, R. D. & Vanderbilt, D. Theory of polarization of crystalline solids. Phys. Rev. B 47, 1651–1654 (1993).
doi: 10.1103/PhysRevB.47.1651
Vanderbilt, D. & King-Smith, R. D. Electric polarization as a bulk quantity and its relation to surface charge. Phys. Rev. B 48, 4442–4455 (1993).
doi: 10.1103/PhysRevB.48.4442
Gonze, X., Allan, D. C. & Teter, M. P. Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional perturbation theory. Phys. Rev. Lett. 68, 3603–3606 (1992).
doi: 10.1103/PhysRevLett.68.3603