journal article·2023-06-03Open access

Giant multiphononic effects in a perovskite oxide

Claudio Cazorla, Massimiliano Stengel, Jorge Íñiguez, Riccardo Rurali

npj Computational Materials· Volume 9· Issue 1

Abstract

Abstract Perovskite oxides offer tremendous potential for applications in information storage and energy conversion, owing to a subtle interplay between their spin, charge, orbital and lattice degrees of freedom. Here, we further expand the possible range of perovskite oxides operation towards the fields of thermal management and thermal computing by exploiting an exceptional synergy between different ferroic orders. We propose dynamical control of the heat flow in a distinctive family of perovskite oxides obtained via the application of small electric (~10 kV/cm) and/or magnetic (~1 T) fields. Based on first-principles simulations, we predict a relative heat conductivity variation of ~100% in SrMnO3 thin films near room temperature resulting from a phase transition that involves huge changes in both the magnetization and electric polarization. The disclosed giant multiphononic effects are fundamentally caused by anharmonic spin-phonon couplings that strongly influence the mean lifetime of phonons.
Source: crossref · Quality: baseline

Research context

OpenAlex topics: Magnetic and transport properties of perovskites and related materials · Ferroelectric and Piezoelectric Materials · Electronic and Structural Properties of Oxides

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (41)

Show source-provided references
1. Moore, A. L. & Shi, L. Emerging challenges and materials for thermal management of electronics. Mater. Today 17, 163 (2014).10.1016/j.mattod.2014.04.003 ↗
2. Zebarjadi, M., Esfarjani, K., Dresselhaus, M. S., Ren, Z. F. & Chen, G. Perspectives on thermoelectrics: from fundamentals to device applications. Energy Environ. Sci. 5, 5147 (2012).10.1039/C1EE02497C ↗
3. Benenti, G., Casati, G., Saito, K. & Whitney, R. S. Fundamental aspects of steady-state conversion of heat to work at the nanoscale. Phys. Rep. 694, 1 (2017).10.1016/j.physrep.2017.05.008 ↗
4. Terraneo, M., Peyrard, M. & Casati, G. Controlling the energy flow in nonlinear lattices: a model for a thermal rectifier. Phys. Rev. Lett. 88, 094302 (2002).10.1103/PhysRevLett.88.094302 ↗
5. Li, B., Wang, L. & Casati, G. Negative differential thermal resistance and thermal transistor. Appl. Phys. Lett. 88, 143501 (2006).10.1063/1.2191730 ↗
6. Li, N. et al. Colloquium: phononics: manipulating heat flow with electronic analogs and beyond. Rev. Mod. Phys. 84, 1045 (2012).10.1103/RevModPhys.84.1045 ↗
7. Volz, S. et al. Nanophononics: state of the art and perspectives. Eur. Phys. J. B 89, 15 (2016).10.1140/epjb/e2015-60727-7 ↗
8. Huber, W. H., Hernandez, L. M. & Goldman, A. M. Electric field dependence of the thermal conductivity of quantum paraelectrics. Phys. Rev. B 62, 8588 (2000).10.1103/PhysRevB.62.8588 ↗
9. Qin, G., Qin, Z., Yue, S.-Y., Yan, Q.-B. & Hu, M. External electric field driving the ultra-low thermal conductivity of silicene. Nanoscale 9, 7227 (2017).10.1039/C7NR01596H ↗
10. Seijas-Bellido, J. A., Aramberri, H., Íñiguez, J. & Rurali, R. Electric control of the heat flux through electrophononic effects. Phys. Rev. B 97, 184306 (2018).10.1103/PhysRevB.97.184306 ↗
11. Torres, P., Seijas-Bellido, J. A., Escorihuela-Sayalero, C., Íñiguez, J. & Rurali, R. Theoretical investigation of lattice thermal conductivity and electrophononic effects in srtio3. Phys. Rev. Mater. 3, 044404 (2019).10.1103/PhysRevMaterials.3.044404 ↗
12. Seijas-Bellido, J. A., Íñiguez, iJ. & Rurali, R. Anisotropy-driven thermal conductivity switching and thermal hysteresis in a ferroelectric. Appl. Phys. Lett. 115, 192903 (2019).10.1063/1.5127825 ↗
13. Torres, P., Íñiguez, J. & Rurali, R. Giant electrophononic response in pbtio3 by strain engineering. Phys. Rev. Lett. 123, 185901 (2019).10.1103/PhysRevLett.123.185901 ↗
14. Yang, Z., Yuan, K., Meng, J. & Hu, M. Electric field tuned anisotropic to isotropic thermal transport transition in monolayer borophene without altering its atomic structure. Nanoscale 12, 19178 (2020).10.1039/D0NR03273E ↗
15. Cazorla, C. & Rurali, R. Dynamical tuning of the thermal conductivity via magnetophononic effects. Phys. Rev. B 105, 104401 (2022).10.1103/PhysRevB.105.104401 ↗
16. Fiebig, M., Lottermoser, T., Meier, D. & Trassin, M. The evolution of multiferroics. Nat. Rev. Mater. 1, 16046 (2022).10.1038/natrevmats.2016.46 ↗
17. Hou, H., Qian, S. & Takeuchi, I. Materials, physics and systems for multicaloric cooling. Nat. Rev. Mater. 7, 633 (2022).10.1038/s41578-022-00428-x ↗
18. Takeda, T. & Ōhara, S. Magnetic structure of the cubic perovskite type SrMnO3. J. Phys. Soc. Jpn. 37, 275 (1974).10.1143/JPSJ.37.275 ↗
19. Chmaissem, O. et al. Relationship between structural parameters and the Néel temperature in Sr1−xCaxMnO3 (0 ≲ x ≲ 1) and Sr1−yBayMnO3 (y ≲ 0.2). Phys. Rev. B 64, 134412 (2001).10.1103/PhysRevB.64.134412 ↗
20. Maurel, L. et al. Nature of antiferromagnetic order in epitaxially strained multiferroic srmno3 thin films. Phys. Rev. B 92, 024419 (2015).10.1103/PhysRevB.92.024419 ↗
21. Lee, J. H. & Rabe, K. M. Epitaxial-strain-induced multiferroicity in SrMnO3 from first principles. Phys. Rev. Lett. 104, 207204 (2010).10.1103/PhysRevLett.104.207204 ↗
22. Escorihuela-Sayalero, C., Diéguez, O. & Íñiguez, J. Strain engineering magnetic frustration in perovskite oxide thin films. Phys. Rev. Lett. 109, 247202 (2012).10.1103/PhysRevLett.109.247202 ↗
23. Cazorla, C. & Íñiguez, J. Giant direct and inverse electrocaloric effects in multiferroic thin films. Phys. Rev. B 98, 174105 (2018).10.1103/PhysRevB.98.174105 ↗
24. Menéndez, C., Chu, D. & Cazorla, C. Oxygen-vacancy induced magnetic phase transitions in multiferroic thin films. npj Comput Mater 6, 76 (2020).10.1038/s41524-020-0344-3 ↗
25. Kamba, S. et al. Strong spin-phonon coupling in infrared and raman spectra of SrMnO3. Phys. Rev. B 89, 064308 (2014).10.1103/PhysRevB.89.064308 ↗
26. Guo, J. W. et al. Strain-induced ferroelectricity and spin-lattice coupling in SrMnO3 thin films. Phys. Rev. B 97, 235135 (2018).10.1103/PhysRevB.97.235135 ↗
27. Sando, D. et al. Epitaxial ferroelectric oxide thin films for optical applications. Appl. Phys. Rev. 5, 041108 (2018).10.1063/1.5046559 ↗
28. Lindsay, L. & Broido, D. A. Three-phonon phase space and lattice thermal conductivity in semiconductors. J. Phys.: Condens. Matter 20, 165209 (2008).
29. Li, W., Carrete, J., Katcho, N. A. & Mingo, N. ShengBTE: a solver of the Boltzmann transport equation for phonons. Comp. Phys. Commun. 185, 1747 (2014).10.1016/j.cpc.2014.02.015 ↗
30. Nikitin, S. et al. The magnetocaloric effect in Fe49Rh51 compound. Phys. Lett. A 148, 363 (1990).10.1016/0375-9601(90)90819-A ↗
31. Stern-Taulats, E. et al. Barocaloric and magnetocaloric effects in Fe49Rh51. Phys. Rev. B 89, 214105 (2014).10.1103/PhysRevB.89.214105 ↗
32. Tagantsev, A. K., Cross, L. E. & Fousek, J. Domains in Ferroic Crystals and Thin Films (Springer New York, NY, 2010)10.1007/978-1-4419-1417-0 ↗
33. Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996).10.1103/PhysRevB.54.11169 ↗
34. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994).10.1103/PhysRevB.50.17953 ↗
35. Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758 (1999).10.1103/PhysRevB.59.1758 ↗
36. Perdew, J. P. et al. Restoring the density-gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett. 100, 136406 (2008).10.1103/PhysRevLett.100.136406 ↗
37. Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J. & Sutton, A. P. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study. Phys. Rev. B 57, 1505 (1998).10.1103/PhysRevB.57.1505 ↗
38. Cazorla, C. & Stengel, M. Electrostatic engineering of strained ferroelectric perovskites from first principles. Phys. Rev. B 92, 214108 (2015).10.1103/PhysRevB.92.214108 ↗
39. Menéndez, C. & Cazorla, C. Giant thermal enhancement of the electric polarization in ferrimagnetic BiFe1−xCoxO3 solid solutions near room temperature. Phys. Rev. Lett. 125, 117601 (2020).10.1103/PhysRevLett.125.117601 ↗
40. Togo, A. & Tanaka, I. First principles phonon calculations in materials science. Scr. Mater. 108, 1 (2015).10.1016/j.scriptamat.2015.07.021 ↗
41. Tamura, S. Isotope scattering of dispersive phonons in ge. Phys. Rev. B 27, 858 (1983).10.1103/PhysRevB.27.858 ↗