作者: Yong-Sung Kim , Young-Gu Jin , Ji-Wook Jeong , K J Chang
DOI: 10.1088/0268-1242/14/12/305
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摘要: We study the local vibrational properties of H2 molecules in crystalline Si using a first-principles pseudopotential method within local-density-functional approximation and generalized gradient approximation. The dynamical matrix is calculated supercell geometry, so that all normal modes are identified for [100], [110] [111] orientations molecule at or near tetrahedral site. For considered here, new mode found 650-700 cm-1, which lies above bulk phonon band, while frequencies stretch range 3556-3643 close to experimentally measured value 3618 cm-1. However, considering anharmonic effects, expected be lowered by about 200 also examine an H2* complex, find wagging good agreement with experiments.