First-principles calculations of structural, electronic, and elastic properties of MgZrSi 2O 7

M. G. Brik; A. M. Srivastava

doi:10.1016/j.matchemphys.2011.11.035

First-principles calculations of structural, electronic, and elastic properties of MgZrSi ₂O ₇

M. G. Brik^*
, A. M. Srivastava

^*Corresponding author for this work

University of Tartu
General Electric

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

4 Citations (Scopus)

Abstract

For the first time, the recently synthesized pyrochlore MgZrSi ₂O ₇ [J. Xu et al., Mater. Chem. Phys. 128 (2011) 410] has been analyzed using the first principles calculations. The electronic and elastic properties were predicted; in particular, the band gap is indirect and has the value of 6.75 eV. The bulk modulus equals to 186.51 ± 1.95 GPa. Anisotropy of elastic properties was analyzed by comparing the upper and lower estimates of the shear moduli. In addition, directional dependence of the Young's modulus was calculated and visualized; its value varies in the range from 249.7 GPa (along the a, b, c crystallographic axes) to 136.84 GPa (along the bisector direction in any of the ab, bc, ac planes).

Original language	English
Pages (from-to)	6-9
Number of pages	4
Journal	Materials Chemistry and Physics
Volume	132
Issue number	1
DOIs	https://doi.org/10.1016/j.matchemphys.2011.11.035
Publication status	Published - 16 Jan 2012
Externally published	Yes

Keywords

C. Ab initio calculations
D. Elastic properties
D. Electronic structure

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10.1016/j.matchemphys.2011.11.035

Cite this

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title = "First-principles calculations of structural, electronic, and elastic properties of MgZrSi 2O 7 ",

abstract = "For the first time, the recently synthesized pyrochlore MgZrSi 2O 7 [J. Xu et al., Mater. Chem. Phys. 128 (2011) 410] has been analyzed using the first principles calculations. The electronic and elastic properties were predicted; in particular, the band gap is indirect and has the value of 6.75 eV. The bulk modulus equals to 186.51 ± 1.95 GPa. Anisotropy of elastic properties was analyzed by comparing the upper and lower estimates of the shear moduli. In addition, directional dependence of the Young's modulus was calculated and visualized; its value varies in the range from 249.7 GPa (along the a, b, c crystallographic axes) to 136.84 GPa (along the bisector direction in any of the ab, bc, ac planes).",

keywords = "C. Ab initio calculations, D. Elastic properties, D. Electronic structure",

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doi = "10.1016/j.matchemphys.2011.11.035",

language = "English",

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TY - JOUR

T1 - First-principles calculations of structural, electronic, and elastic properties of MgZrSi 2O 7

AU - Brik, M. G.

AU - Srivastava, A. M.

PY - 2012/1/16

Y1 - 2012/1/16

N2 - For the first time, the recently synthesized pyrochlore MgZrSi 2O 7 [J. Xu et al., Mater. Chem. Phys. 128 (2011) 410] has been analyzed using the first principles calculations. The electronic and elastic properties were predicted; in particular, the band gap is indirect and has the value of 6.75 eV. The bulk modulus equals to 186.51 ± 1.95 GPa. Anisotropy of elastic properties was analyzed by comparing the upper and lower estimates of the shear moduli. In addition, directional dependence of the Young's modulus was calculated and visualized; its value varies in the range from 249.7 GPa (along the a, b, c crystallographic axes) to 136.84 GPa (along the bisector direction in any of the ab, bc, ac planes).

AB - For the first time, the recently synthesized pyrochlore MgZrSi 2O 7 [J. Xu et al., Mater. Chem. Phys. 128 (2011) 410] has been analyzed using the first principles calculations. The electronic and elastic properties were predicted; in particular, the band gap is indirect and has the value of 6.75 eV. The bulk modulus equals to 186.51 ± 1.95 GPa. Anisotropy of elastic properties was analyzed by comparing the upper and lower estimates of the shear moduli. In addition, directional dependence of the Young's modulus was calculated and visualized; its value varies in the range from 249.7 GPa (along the a, b, c crystallographic axes) to 136.84 GPa (along the bisector direction in any of the ab, bc, ac planes).

KW - C. Ab initio calculations

KW - D. Elastic properties

KW - D. Electronic structure

UR - https://www.scopus.com/pages/publications/84355163136

U2 - 10.1016/j.matchemphys.2011.11.035

DO - 10.1016/j.matchemphys.2011.11.035

M3 - Article

AN - SCOPUS:84355163136

SN - 0254-0584

VL - 132

SP - 6

EP - 9

JO - Materials Chemistry and Physics

JF - Materials Chemistry and Physics

IS - 1

ER -

First-principles calculations of structural, electronic, and elastic properties of MgZrSi ₂O ₇

Abstract

Keywords

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