Journal ArticleDOI
Phonon transport in perovskite SrTiO3 from first principles
TLDR
In this article, the authors investigated phonon transport in perovskite strontium titanate (SrTiO3), which is stable above its phase transition temperature (~105 K), by using first-principles molecular dynamics and anharmonic lattice dynamics.Abstract:
We investigate phonon transport in perovskite strontium titanate (SrTiO3), which is stable above its phase transition temperature (~105 K), by using first-principles molecular dynamics and anharmonic lattice dynamics. Unlike conventional ground-state-based perturbation methods that give imaginary phonon frequencies, the current calculation reproduces stable phonon dispersion relations observed in experiments. We find that the contribution of optical phonons to the overall lattice thermal conductivity is larger than 60%, which is markedly different from the usual picture with the dominant contribution from acoustic phonons. Mode-dependent and pseudopotential-dependent analyses suggest the strong attenuation of acoustic phonon transport originating from strong anharmonic coupling with the transversely polarized ferroelectric modes.read more
Citations
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Journal ArticleDOI
Phonon properties and thermal conductivity from first principles, lattice dynamics, and the Boltzmann transport equation
TL;DR: In this paper, a computational framework for predicting phonon frequencies, group velocities, scattering rates, and the resulting lattice thermal conductivity is described, using input from first principles calculations and taking advantage of advances in computational power.
Journal ArticleDOI
Anisotropic and Ultralow Phonon Thermal Transport in Organic–Inorganic Hybrid Perovskites: Atomistic Insights into Solar Cell Thermal Management and Thermoelectric Energy Conversion Efficiency
Mingchao Wang,Shangchao Lin +1 more
TL;DR: In this paper, the thermal conductivity of methylammonium lead iodide (MAPbI3) was investigated and it was shown that the thermal transport behavior of MAPbI-3 can be attributed to the small phonon group velocities due to their low elastic stiffness, in addition to their short phonon lifetimes and mean free-paths.
Journal ArticleDOI
Thermal Transport and Phonon Hydrodynamics in Strontium Titanate.
V. Martelli,Julio Larrea Jiménez,Mucio A. Continentino,Elisa Baggio-Saitovitch,Kamran Behnia,Kamran Behnia +5 more
TL;DR: A study of thermal conductivity, κ, in undoped and doped strontium titanate in a wide temperature range and detecting different regimes of heat flow, with a prefactor set by sound velocity and Planckian time.
Journal ArticleDOI
Survey of ab initio phonon thermal transport
TL;DR: A comprehensive survey of first-principles Peierls-Boltzmann thermal transport can be found in this article, with particular focus on more recent advances, highlighting the wide variety of calculations accessible to first-partciples transport methods (including dimensionality, pressure, and defects).
Journal ArticleDOI
First-principles calculations of lattice dynamics and thermal properties of polar solids
TL;DR: In this paper, a mixed-space approach is proposed to treat the interactions between lattice vibration and polarization, its applications to accurately predicting the phonon and associated thermal properties, and its implementations in a number of existing phonon codes.
References
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Book
Introduction to Thermoelectricity
TL;DR: In this article, the theory of thermoelectric and related phenomena is presented in sufficient detail to enable researchers to understand their observations and develop improved thermoeellectric materials and methods for the selection of materials and their improvement are discussed.
Journal ArticleDOI
Giant thermoelectric Seebeck coefficient of a two-dimensional electron gas in SrTiO3
Hiromichi Ohta,Hiromichi Ohta,Sung Wng Kim,Yoriko Mune,Teruyasu Mizoguchi,Kenji Nomura,Shingo Ohta,Takashi Nomura,Yuki Nakanishi,Yuichi Ikuhara,Masahiro Hirano,Hideo Hosono,Kunihito Koumoto +12 more
TL;DR: The present approach using a 2DEG provides a new route to realize practical thermoelectric materials without the use of toxic heavy elements and enhances the Seebeck coefficient without reducing the electrical conductivity.
Journal ArticleDOI
Intrinsic lattice thermal conductivity of semiconductors from first principles
TL;DR: The original version of this article may be found at the Applied Physics Letters website:http://dx.doi.org/10.1063/1.2822891\/\/\/\/\/\/19.28.28
Journal ArticleDOI
Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study
TL;DR: In this article, the results of detailed calculations for bulk properties and the electronic structure of the cubic phase of the perovskite crystals with detailed optimization of basis set (BS) are discussed.
Journal ArticleDOI
Heat transport in silicon from first-principles calculations
TL;DR: In this article, the harmonic and anharmonic force constants extracted from density functional calculations within a supercell were used to compute thermodynamic and thermal properties of any crystal, including the bulk thermal conductivity.
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