Diatomic-Hydrogen-Complex Diffusion and Self-Trapping in Crystalline Silicon

K. J. Chang and D. J. Chadi
Phys. Rev. Lett. 62, 937 – Published 20 February 1989
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We propose a new metastable diatomic hydrogen complex in crystalline Si. Our ab initio calculations show that the complex is about 1.2 eV more stable than two separated neutral hydrogen atoms in their most energetically favorable configurations. A novel diffusion mechanism, based on metastable and molecular hydrogen-complex formation and dissociation, is presented.

  • Received 7 November 1988


©1989 American Physical Society

Authors & Affiliations

K. J. Chang and D. J. Chadi

  • Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, California 94304

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Vol. 62, Iss. 8 — 20 February 1989

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