Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO3 Perovskite from First Principles
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Structural phase transitions and soft phonon modes pose a long-standing challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and charge transport in materials with anharmonic lattice dynamics. Our approach employs renormalized phonons to compute the temperature-dependent e-ph coupling for all phonon modes, including the soft modes associated with ferroelectricity and phase transitions. We show that the electron mobility in cubic SrTiO_{3} is controlled by scattering with longitudinal optical phonons at room temperature and with ferroelectric soft phonons below 200 K. Our calculations can accurately predict the temperature dependence of the electron mobility in SrTiO_{3} between 150-300 K, and reveal the microscopic origin of its roughly T^{-3} trend. Our approach enables first-principles calculations of e-ph interactions and charge transport in broad classes of crystals with phase transitions and strongly anharmonic phonons.
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The phonon frequency and polarization vectors of STO are strongly dependent on temperature due to lattice anharmonicities.
“On the other hand, the phonon frequency and polarization vectors of STO are known to be strongly dependent on temperature due to lattice anharmonicities24,25.”
From Terahertz electric-field-driven dynamical multiferroicity in SrTiO3 (2024) · cites this paper as [25]
The paper states that its temperature-dependent phonon energies and displacement eigenvectors include anharmonic effects, and that soft-mode energies shift with temperature. But it says the calculated dispersions at 200 and 300 K match closely except for two soft modes; it does not establish that STO phonon frequencies and polarization vectors generally depend strongly on temperature. (LLM, conf=0.83)
Experimental — accuracy not yet measuredAb initio calculations have shown that in STO the coupling strength between the electronic system and the soft phonon at the zone centre is very large, of the order of 1 eV.
“Finally, ab initio calculations have also shown that in STO the coupling strength between the electronic system and the soft phonon at the zone centre is very large, of the order of 1 eV (ref. 25).”
From Terahertz electric-field-driven dynamical multiferroicity in SrTiO3 (2024) · cites this paper as [25]
The passage discussing Fig. 2 (indexed under Abstract; page not supplied) says the ferroelectric soft mode near the zone centre couples strongly with electrons in SrTiO₃. It does not give a coupling strength of approximately 1 eV, so the numerical part of the claim is unsupported by our copy. (LLM, conf=0.86)
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References 53 · Cited by 160
Research works printed but not linked: 2
- See Supplemental Material at http://link.aps.org/ supplemental/10.1103/PhysRevLett.121.226603 for method to include the long-range interatomic force con- stants in polar materials in supercell calculations, computed band structure and effective masses in cubic SrTiO 3 , and comparison of electron mobilities computed using different approaches, which includes Refs. [25-27].
- D. Emin, Polarons (Cambridge University Press, Cambridge, England, 2012), p. 87.
- Authors
- Zhou, J.-J., Hellman, O., & Bernardi, M.
- Affiliations
- California Institute of Technology (US)
- Boston College (US)
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2018-11-30
- Volume
- 121
- Issue
- 22
- Pages
- 226603-226603
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2951086436
- Cited by
- 160
- References
- 53
- Citations by year
- 2026: 11 · 2025: 27 · 2024: 25 · 2023: 16 · 2022: 16 · 2021: 25 · 2020: 27 · 2019: 10 · 2018: 3
- FWCI
- 6.05
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Licence
- Locations
- Physical Review Letters (publishedVersion)
- arXiv (Cornell University) (publishedVersion)
- PubMed (publishedVersion)
- CaltechAUTHORS (California Institute of Technology) (submittedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- arXiv (Cornell University)
- Funders
- Office of Science
- U.S. Department of Energy (DE-SC0004993, DE-AC02-05CH11231)
- National Science Foundation (ACI-1642443, CAREER-1750613, 1433467)
- Air Force Office of Scientific Research (FA9550-18-1-0280)
- National Energy Research Scientific Computing Center
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Electronic and Structural Properties of Oxides
- Physical Sciences › Materials Science › Electronic, Optical and Magnetic Materials › Magnetic and transport properties of perovskites and related materials
- Physical Sciences › Physics and Astronomy › Condensed Matter Physics › Physics of Superconductivity and Magnetism
- Keywords
- electron-phonon scattering, soft mode, electron mobility, SrTiO3, perovskite, anharmonic lattice dynamics, structural phase transition, ferroelectricity, longitudinal optical phonons, charge transport
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