Cluster calculations of rare-earth ions in semiconductors
- 15 July 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 46 (3) , 1423-1428
- https://doi.org/10.1103/physrevb.46.1423
Abstract
Electronic structures of 4f electrons of the rare-earth ions and in the semiconductors InP, GaP, and GaAs are calculated on the basis of a self-consistent, local-density-functional DV-Xα cluster calculation. The calculated results show that one-electron-energy states of the 4f electrons of and ions appear in the energy gap of the semiconductors. Using the self-consistent wave functions of 4f electrons, we estimate the spin-orbit interaction of the multiplet of 4f electrons of rare-earth ions.
Keywords
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