Understanding the lattice thermal conductivity of SrTiO3 from an ab initio perspective
| Autor: | Victor Pardo, Yuhao Fu, Adolfo O. Fumega, David J. Singh |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Condensed Matter - Materials Science
Materials science Physics and Astronomy (miscellaneous) Condensed matter physics Ab initio Lattice (group) Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Coupling (probability) Molecular dynamics Thermal conductivity Octahedron Polar General Materials Science Density functional theory |
| DOI: | 10.48550/arxiv.1909.12193 |
| Popis: | We present a detailed analysis of the structure dependence of the lattice thermal conductivity of ${\mathrm{SrTiO}}_{3}$. We have used both ab initio molecular dynamic simulations and density functional theory calculations to decouple the effect of different structural distortions on the thermal conductivity. We have identified two main mechanisms for tuning the thermal conductivity when a distortion is applied. First, the modification of the acoustic-modes energy dispersion when a change in the lattice parameters is imposed and second, the low energy polar modes. In particular and counterintuitively, we have found that an increase in the angle of the oxygen octahedral rotations increases the thermal conductivity due to its coupling to these polar modes. |
| Databáze: | OpenAIRE |
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