Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO 3 with first-principles anharmonic force constants
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We present an ab initio framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely anharmonic systems. We employ self-consistent phonon (SCPH) theory with microscopic anharmonic force constants, which are extracted from density functional calculations using the least absolute shrinkage and selection operator technique. We apply the method to the high-temperature phase of ${\mathrm{SrTiO}}_{3}$ and obtain well-defined phonon quasiparticles that are free from imaginary frequencies. Here we show that the anharmonic phonon frequency of the antiferrodistortive mode depends significantly on the system size near the critical temperature of the cubic-to-tetragonal phase transition. By applying perturbation theory to the SCPH result, phonon lifetimes are calculated for cubic ${\mathrm{SrTiO}}_{3}$, which are then employed to predict lattice thermal conductivity using the Boltzmann transport equation within the relaxation-time approximation. The presented methodology is efficient and accurate, paving the way toward a reliable description of thermodynamic, dynamic, and transport properties of systems with severe anharmonicity, including thermoelectric, ferroelectric, and superconducting materials.
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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 [24]
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Self-citation
- Authors
- Tadano, T., & Tsuneyuki, S.
- Affiliations
- The University of Tokyo (JP)
- The Institute for Solid State Physics, The University of Tokyo (JP)
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2015-08-03
- Volume
- 92
- Issue
- 5
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2227355244
- Cited by
- 640
- References
- 55
- Citations by year
- 2026: 116 · 2025: 113 · 2024: 94 · 2023: 100 · 2022: 65 · 2021: 50 · 2020: 44 · 2019: 20 · 2018: 19 · 2017: 8 · 2016: 11
- FWCI
- 6.43
- Type
- journal article
- Language
- en
- Open access
- green
- arxiv.org
- Locations
- Physical Review B (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- arXiv (Cornell University)
- Funders
- Ministry of Education, Culture, Sports, Science, and Technology
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Materials Science › Materials Chemistry › Thermal Expansion and Ionic Conductivity
- Physical Sciences › Materials Science › Materials Chemistry › Thermal properties of materials
- Keywords
- self-consistent phonon theory, anharmonic phonons, phonon lifetime, anharmonic force constants, SrTiO3, cubic-tetragonal phase transition, lattice thermal conductivity, LASSO, imaginary frequencies, relaxation time approximation, Boltzmann equation
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