First-principles calculation of electronic structure and polarization in ϵ-Ga2O3 within GGA and GGA + U frameworks

Zi Chang Zhang, Ye Wu, Shaikh Ahmed*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

In this work, first-principles calculations of electronic structure and polarization property of ϵ-Ga2O3 have been carried out. To obtain an accurate energy bandgap, the GGA + U formalism is employed, where U refers to on-site Coulomb energy and is applied on the O atoms (UO). Using appropriate lattice constants and numerical fitting, a value of 7 eV for UO has been identified as an optimum choice, yielding a bandgap of 4.87 eV. The electron effective mass at the Γ point is found to be isotropic in nature and equals to 0.24m 0. Finally, the GGA + U framework has been used for the calculation of spontaneous and piezoelectric polarization coefficients, which are extracted to be 23.3 μC cm-2 and 79 μC cm-2, respectively.

Original languageEnglish
Article number125904
JournalMaterials Research Express
Volume6
Issue number12
DOIs
Publication statusPublished - 22 Nov 2019
Externally publishedYes

Keywords

  • GGA+U
  • bandstructure
  • first-principles
  • polarization
  • ϵ-GaO

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