"Excitonic states in pure and impurity-doped magnesium oxide" by Ravindra Pandey, Jun Zuo et al.
 

Excitonic states in pure and impurity-doped magnesium oxide

Document Type

Article

Publication Date

1-1-1989

Abstract

Excitonic states in pure and anion-impurity-doped MgO are investigated in several well-defined models using unrestricted Hartree-Fock (UHF)/icecap (ionic crystal with electronic cluster, automatic program) simulation procedures. The calculated excitation energies in pure MgO are in excellent agreement with the experiment. The results for S2 - or Se2 - doped MgO show quite conclusively that the lattice response needs to be consistently incorporated with the defect electronic structure. © 1989 The American Physical Society.

Publication Title

Physical Review B

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