First-principles study on the elastic and electronic properties of 2H-CuGaO2

Wen Ting Liu, Zheng Tang Liu

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

2 Scopus citations

Abstract

The structure, elastic and electronic properties of 2H-CuGaO2 are calculated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory. The calculated equilibrium lattice parameters is in good agreement with experimental and reported values. The elastic coefficients, bulk, shear and Young's modulus, Poisson's ratio and elastic anisotropy ratio of 2H-CuGaO2 were calculated. The electronic properties of 2H-CuGaO2 have been calculated and the results show that 2H-CuGaO2 has an indirect band gap.

Original languageEnglish
Title of host publicationAdvanced Research in Material Science and Mechanical Engineering
Pages3-7
Number of pages5
DOIs
StatePublished - 2014
Event2013 2nd International Conference on Mechanics and Control Engineering, ICMCE 2013 - Beijing, China
Duration: 1 Sep 20132 Sep 2013

Publication series

NameApplied Mechanics and Materials
Volume446-447
ISSN (Print)1660-9336
ISSN (Electronic)1662-7482

Conference

Conference2013 2nd International Conference on Mechanics and Control Engineering, ICMCE 2013
Country/TerritoryChina
CityBeijing
Period1/09/132/09/13

Keywords

  • 2H-CuGaO
  • Density functional theory
  • Transparent conducting oxide

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