Concepedia

High thermoelectric performance in XAgSe<sub>2</sub> (X = Sc, Y) from strong quartic anharmonicity and multi-valley band structure

Xuhao Song, Yinchang Zhao, Jun Ni, Sheng Meng, Zhenhong Dai

Journal of Materials Chemistry A · 2023 · 24 citations · 42 references

DOI

Concepts

Abstract

The thermal transport and thermoelectric characteristics of the chalcogenide XAgSe 2 (X = Sc, Y) are comprehensively investigated through first-principles calculations.

References

42

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

Phonons and related crystal properties from density-functional perturbation theory

Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso et al. · Reviews of Modern Physics · 2001 · 9.8K citations · Full text

, , +17

<i>VESTA</i>: a three-dimensional visualization system for electronic and structural analysis

Koichi Momma, Fujio Izumi · Journal of Applied Crystallography · 2008 · 6.6K citations

, , +17

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals

Li‐Dong Zhao, Shih‐Han Lo, Yongsheng Zhang et al. · Nature · 2014 · 5.1K citations

, , +16