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

Jinping Li; Songhe Meng; Cheng Yang; Hantao Lu

doi:10.1016/j.ssc.2016.08.009

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

Materials Science 2016-09-21 v1

Authors: Jinping Li , Songhe Meng , Cheng Yang , Hantao Lu

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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.

Keywords

first-principles study α-ZrW2O8 negative thermal expansion electronic structure optical properties phonon properties generalized gradient approximation

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@article{arxiv.1601.00828,
  title  = {First-principles study of electronic structure, optical and phonon properties of {\alpha}-ZrW2O8},
  author = {Jinping Li and Songhe Meng and Cheng Yang and Hantao Lu},
  journal= {arXiv preprint arXiv:1601.00828},
  year   = {2016}
}

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12 pages, 5 figures, 1 table and 29 references

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

Abstract

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