articleComputational Materials ScienceDec 4, 2003Closed access

Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study

SPSergei PiskunovEHE. HeifetsRIR. I. EglitisGBG. Börstel

Osnabrück University · California Institute of Technology

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815
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4

Topics & keywords

Topics
Keywords
  • Hybrid functional
  • Ab initio
  • Density functional theory
  • Basis set
  • Electronic structure
  • Atomic orbital
  • Perovskite (structure)
  • Ab initio quantum chemistry methods
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