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Abstract
Employing first-principles calculations, we have studied the behavior of hydrogen in crystalline silicon under compression and tension. The stable site for hydrogen is found to depend critically on both the pressure and on the hydrogen charge state. In particular, as a function of pressure, hydrogen undergoes a transition from an energy minimum at the tetrahedral interstitial site to one at the bond-center site. This results has implications for the behavior of hydrogen in the stress fields of dislocations, grain boundaries, and crack tips.
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