## Abstract

We perform lattice dynamics first-principles calculations for the technologically-important AgSbTe_{2} thermoelectric compound. Based on its calculated vibrational density-of-states, we hypothesize that the formation of substitution defects at the Ag-sublattice sites will impede lattice vibrations, thereby reducing the lattice thermal conductivity. Further calculations performed for a La_{0.125}Ag_{0.875}SbTe _{2} compound indicate significant reduction of the average sound velocity from 1727 to 1046 m s^{-1} due to La-doping. This corresponds to an estimated decrease of lattice thermal conductivity by a factor of 2.7, which is expected to yield a significant improvement to the thermoelectric figure of merit for La_{x}Ag_{1-x}SbTe _{2}-based materials up to values larger than 3.

Original language | English |
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Pages (from-to) | 98-103 |

Number of pages | 6 |

Journal | Computational Materials Science |

Volume | 78 |

DOIs | |

State | Published - 2013 |

## Keywords

- First-principles calculations
- Lattice dynamics
- Lead-antimony-silver-tellurium (LAST) compounds
- Thermal conductivity
- Thermoelectric materials

## ASJC Scopus subject areas

- General Computer Science
- General Chemistry
- General Materials Science
- Mechanics of Materials
- General Physics and Astronomy
- Computational Mathematics

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