A density‐functional approach based on Wannier‐function type orbitals is presented for calculating extended defect formation energies in semiconductors. The energy contributions are ascribed to the localized orbitals where defect formation energy contributions turn out to rapidly decrease with increasing distance from the defect. Results for ideal lattice properties and the energy of the twin grain boundary, stacking faults, and Σ = 9 〈110〉‐tilt grain boundary agree well with literature values
Teichler, H., Sanguinetti, S. (1993). Density functional calculations for stacking faults and grain boundaries in silicon. PHYSICA STATUS SOLIDI. A, APPLIED RESEARCH, 138(2), 361-367 [10.1002/pssa.2211380202].
Density functional calculations for stacking faults and grain boundaries in silicon
Sanguinetti, S.
1993
Abstract
A density‐functional approach based on Wannier‐function type orbitals is presented for calculating extended defect formation energies in semiconductors. The energy contributions are ascribed to the localized orbitals where defect formation energy contributions turn out to rapidly decrease with increasing distance from the defect. Results for ideal lattice properties and the energy of the twin grain boundary, stacking faults, and Σ = 9 〈110〉‐tilt grain boundary agree well with literature values
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