Abstract
We present a theoretical study of the quantum states of muonium and atomic hydrogen in crystalline silicon using the generalized gradient approximation to density-functional theory combined with the path-integral molecular-dynamics method. Normal muonium, one of the two stable states, is distributed around the tetrahedral site. The potential-energy surface is considerably modified in the presence of muonium by distorting silicon cage and stabilizes the state. The other state of muonium, anomalous muonium, is located around the bond center site with significant quantum vibration in a steep potential well. The relative stabilities and dynamics of the two sites are discussed, and the essential roles of quantum effects are emphasized.
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