First-Principles Studies on Lattice Dynamical Properties of Zn_4Sb_3 Compounds

Y. Zhang; Changfeng Chen; Jihui Yang

First-Principles Studies on Lattice Dynamical Properties of Zn$_4$Sb$_3$ Compounds

POSTER

Abstract

The origin of extremely low lattice thermal conductivity in Zn$_4$Sb$_3$ compound has attracted great interests but remains not fully understood due to its complex crystal structure. We have performed extensive first-principles calculations on the lattice vibration modes and thermodynamics of Zn$_4$Sb$_3$ based on its experimental crystal structure. The low frequency modes and structural inhomogeneity that could be responsible for the low thermal conductivity have been discussed.

^*This work is supproted by DOE Agreements DE-FC52-06NA26274 and DE-FC26-04NT42278 and by GM. Computation resource in NCCS is supported by DOE.

Authors

Y. Zhang
- Physics Department and HiPSEC, University of Nevada, Las Vegas
- HiPSEC and Department of Physics, University of Nevada, Las Vegas
Changfeng Chen
- Physics Department and HiPSEC, University of Nevada, Las Vegas
Jihui Yang
- Electrochemical Energy Research Lab, GM R\&D Center