Ab initio study of structural and electronic properties of copper and nickel tungstate

Stuart Shepard, Manuel Smeu*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

5 Citations (Scopus)

Abstract

Calculating accurate band gaps of semiconducting and insulating materials is one of the major challenges currently facing density functional theory (DFT) calculations. The atomic and electronic structure of antiferromagnetic NiWO4 and CuWO4 is studied in the plane wave based program VASP using pure, as well as hybrid forms of the exchange-correlation (xc) functional. It is shown that the atomic structure and the electronic density of states (DOS) of these two systems can be described as accurately with non-hybrid functionals as with more computationally expensive hybrid functionals. NiWO4 cell dimensions with less than 0.6% mean relative error can be achieved using the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) form of the xc functional. Lattice parameters comparable to those found with hybrid functionals for CuWO4 can be obtained with the PBE+U correction method. The PBE+U correction can also be applied to the CuWO4 system to produce the experimental band gap. The modified Becke-Johnson (mBJ) meta-GGA gives band gaps close to experimental ranges for both the NiWO4 and CuWO4 systems.

Original languageEnglish
Pages (from-to)301-307
Number of pages7
JournalComputational materials science
Volume143
DOIs
Publication statusPublished - 15 Feb 2018
Externally publishedYes

Keywords

  • Band gap
  • Density functional theory
  • Hubbard U
  • Hybrid functionals
  • Metal tungstates
  • Transition metals

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