First-principles and semiempirical calculations for bound-hole polarons in
- 1 July 1999
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 60 (1) , 1-5
- https://doi.org/10.1103/physrevb.60.1
Abstract
The ab initio linear muffin-tin-orbital formalism and the semiempirical method of the intermediate neglect of the differential overlap based on the Hartree-Fock formalism are combined for the study of the hole polarons (a hole trapped nearby the cation vacancy) in a cubic phase of perovskite crystals. The 40-atom and 320-atom supercells were used, respectively. We predict the existence of both one-site and two-site (molecular) polarons with close optical absorption energies (0.9 eV and 0.95 eV). The relevant experimental data are discussed.
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