The role of high-order anharmonicity and off-diagonal terms in thermal conductivity: a case study of multi-phase CsPbBr3

Abstract

We investigate the influence of three- and four-phonon scattering, perturbative anharmonic phonon renormalization, and off-diagonal terms of coherent phonons on the thermal conductivity of CsPbBr3 phase change perovskite, by using advanced implementations and first-principles simulations. Our study spans a wide temperature range covering the entire structural spectrum. Notably, we demonstrate that the interactions between acoustic and optical phonons result in contrasting trends of phonon frequency shifts for the high-lying optical phonons in orthorhombic and cubic CsPbBr3 as temperature varies. Our findings highlight the significance of wave-like tunneling of coherent phonons in ultralow and glass-like thermal conductivity in halide perovskites.

arXiv comment9 pages, 4 figures

References in corpus (20)

• Distribution of phonon lifetime in Brillouin zone
• Unified theory of thermal transport in crystals and disordered solids
• Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO${}_3$ with first-principles anharmonic force constants
• Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: application to platinum and palladium hydrides
• Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory
• Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids
• Lattice anharmonicity and thermal conductivity from compressive sensing of first-principles calculations
• Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling
• Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach
• Unusually low thermal conductivity of atomically thin 2D tellurium
• Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO${}_3$ Perovskite from First Principles
• Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions
• Compressive sensing lattice dynamics. I. General formalism
• Phonon-Phonon Interactions in Strongly Bonded Solids: Selection Rules and Higher-Order Processes
• Thermal transport in crystals as a kinetic theory of relaxons
• First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite
• Anharmonic stabilization of the high-pressure simple cubic phase of calcium
• Energy carriers in the Fermi-Pasta-Ulam $\beta$ lattice: Solitons or Phonons?
• High throughput thermal conductivity of high temperature solid phases: The case of oxide and fluoride perovskites
• Ultrafast Suppression of the Ferroelectric Instability in KTaO${}_3$

Cited by in corpus (11)

• Machine learning for predicting ultralow thermal conductivity and high ZT in complex thermoelectric materials
• When is the Four-phonon Effect in Half-Heusler Materials more Pronounced?
• Ineffectiveness of Formamidine in Suppressing Ultralow Thermal Conductivity in Cubic Hybrid Perovskite FAPbI3
• Significant four-phonon scattering and its heat transfer implications in crystalline Ge${}_2$Sb${}_2$Te${}_5$
• Copper delocalization leads to ultralow thermal conductivity in chalcohalide CuBiSeCl2
• Anomalous thermal conductivity in 2D silica nanocages of immobilizing noble gas atom
• Bonding Hierarchy and Coordination Interaction Leading to High Thermoelectricity in Wide Bandgap TlAgI2
• PINK: physical-informed machine learning for lattice thermal conductivity
• Unique Hierarchical Rotational Dynamics Induces Ultralow Lattice Thermal Conductivity in Cyanide-bridged Framework Materials
• Role of octahedral tilting induced acoustic softening on limiting thermal transport in SrSnO3
• LLM-driven discovery for carbon allotropes with bond-network entropy