First-principles study of electronic structure, optical and phonon properties of α-ZrW2O8

Jinping Li; Songhe Meng; Liyuan Qin; Hantao Lu

doi:10.1016/j.ssc.2016.08.009

First-principles study of electronic structure, optical and phonon properties of α-ZrW₂O₈

Jinping Li^*
, Songhe Meng
, Liyuan Qin
, Hantao Lu

^*Corresponding author for this work

School of Astronautics

Kyoto University
Harbin Institute of Technology
Lanzhou University

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

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 α-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.

Original language	English
Pages (from-to)	58-63
Number of pages	6
Journal	Solid State Communications
Volume	247
DOIs	https://doi.org/10.1016/j.ssc.2016.08.009
State	Published - 1 Dec 2016

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10.1016/j.ssc.2016.08.009

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title = "First-principles study of electronic structure, optical and phonon properties of α-ZrW2O8",

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 α-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.",

author = "Jinping Li and Songhe Meng and Liyuan Qin and Hantao Lu",

note = "Publisher Copyright: {\textcopyright} 2016 Elsevier Ltd",

year = "2016",

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doi = "10.1016/j.ssc.2016.08.009",

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T1 - First-principles study of electronic structure, optical and phonon properties of α-ZrW2O8

AU - Li, Jinping

AU - Meng, Songhe

AU - Qin, Liyuan

AU - Lu, Hantao

PY - 2016/12/1

Y1 - 2016/12/1

N2 - 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 α-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.

AB - 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 α-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.

UR - https://www.scopus.com/pages/publications/84983504244

U2 - 10.1016/j.ssc.2016.08.009

DO - 10.1016/j.ssc.2016.08.009

M3 - 文章

AN - SCOPUS:84983504244

SN - 0038-1098

VL - 247

SP - 58

EP - 63

JO - Solid State Communications

JF - Solid State Communications

ER -

First-principles study of electronic structure, optical and phonon properties of α-ZrW₂O₈

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