First principles study of intrinsic point defects in hexagonal barium titanate

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Dawson, J.A.; Harding, J.H.; Chen , H.R.; Sinclair, D.C.;
  • Publisher: American Institute of Physics
  • Subject:
    arxiv: Condensed Matter::Materials Science | Physics::Atomic and Molecular Clusters

Density functional theory (DFT) calculations have been used to study the nature of intrinsic defects in the hexagonal polymorph of barium titanate. Defect formation energies are derived for multiple charge states and due consideration is given to finite-size effects (el... View more
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