Preliminary results of theoretical studies of hydrogen and hydrogen-related defects in cubic GaN are reported. Our calculations contrast with those of other authors in that the host crystal is represented by molecular clusters rather than periodic supercells, and that they are obtained using an all-electron methodology rather than the single effective-particle approach of density-functional theory. Our results confirm some predictions of other authors but conflict with others.
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The work of SKE is supported by the grant D-1126 from the R.A. Welch Foundation and the contract XAX-5-15230-01 from the National Renewable Energy Laboratory. Most of the computer time required for the present research was provided by the Swiss Center for Scientific Computing.
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Estreicher, S.K., Maric, D.M. Theoretical Study of Hydrogen in Cubic GaN. MRS Online Proceedings Library 423, 613–618 (1996). https://doi.org/10.1557/PROC-423-613