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670,765 results
  • Properties of intrinsic point defects and dimers in hexagonal boron nitride. [Journal Article]
    J Phys Condens Matter 2019Strand J, Larcher L, Shluger AL
  • Hexagonal boron nitride (hBN) is a wide gap 2D layered material with good insulating properties. Intrinsic point defects in hBN play an important role in its applications as a dielectric in 2D electronic devices. However, the electronic properties of these defects are still poorly understood. We have calculated the structure and properties of a wide range of intrinsic point defects in the bulk of…
  • Interplay of lattice distortion and electronic structure in BaBiO<sub>3</sub>. [Journal Article]
    J Phys Condens Matter 2019M B, Sharma P, … Bindu R
  • We investigate room temperature core level and valence band spectra of BaBiO$_{3}$ using x-ray photoemission spectroscopy and band structure calculations. The features in the valence band spectrum were studied using Density functional theory (DFT) under local density approximation (LDA) and Tran Blaha Modified Becke Johnson (TB mBJ) exchange potential. The calculations were performed for three di…
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