Shaoning Yao, Wei-Tsu Tseng, et al.
ADMETA 2011
The existing discrepancy between theoretical models and experimental results for hydrogen-donor complexes in crystalline silicon is resolved using first-principles pseudopotential-density-functional calculations for the hydrogen-phosphorus pair. In the configuration which is the global energy minimum, H is located on the extension of a P-Si bond on the Si side, with the Si-H pair relaxing away from P by 0.6 A, leaving the P atom threefold coordinated. The calculated stretching and wagging vibrational frequencies associated with this configuration are in accord with experiment. © 1990 The American Physical Society.
Shaoning Yao, Wei-Tsu Tseng, et al.
ADMETA 2011
J.A. Barker, D. Henderson, et al.
Molecular Physics
J.V. Harzer, B. Hillebrands, et al.
Journal of Magnetism and Magnetic Materials
Eloisa Bentivegna
Big Data 2022