First-principles study of electronic structure, optical and phonon properties of {\alpha}-ZrW2O8

TL;DR

This study uses first-principles calculations to comprehensively analyze the electronic, optical, phonon, and elastic properties of { extalpha}-ZrW2O8, providing insights into its negative thermal expansion behavior and potential applications.

Contribution

It offers a systematic first-principles investigation of { extalpha}-ZrW2O8's physical properties, filling gaps in understanding its mechanisms and aiding material design.

Findings

Good agreement between GGA calculations and experiments.

Properties suggest potential for adjusting thermal expansion in composites.

Provides detailed insights into electronic and phonon behavior.

Abstract

ZrW2O8 exhibits isotropic negative thermal expansions over its entire temperature range of stability, yet so far its physical properties and mechanism have not been fully addressed. In this article, the electronic structure, elastic, thermal, optical and phonon properties of {\alpha}-ZrW2O8 are systematically investigated from first principles. The agreements between the generalized gradient approximation (GGA) calculation and experiments are found to be quite satisfactory. The calculation results can be useful in relevant material designs, e.g., when ZrW2O8 is employed to adjust the thermal expansion coefficient of ceramic matrix composites.