Matches in SemOpenAlex for { <https://semopenalex.org/work/W2043741675> ?p ?o ?g. }
- W2043741675 endingPage "5254" @default.
- W2043741675 startingPage "5247" @default.
- W2043741675 abstract "We have carried out molecular-dynamics simulations of neutral hydrogen in crystalline silicon using tight-binding (TB) quantum-mechanical total energies and forces. A well-established model due to Goodwin et al. is used for the Si-Si interactions. For the Si-H interactions, we have fit our Harrison-type TB model to the known properties of silane and to both theoretical and experimental information about hydrogen in crystalline silicon. Several simulations performed in the temperature range of 1050 to 2000 K yield a diffusion curve in good agreement with experiment. The H diffusion is found to be jumplike between bond-centered (BC) sites, and the trapping of H at the BC site is mediated by a metastable onefold coordinated H configuration which weakens adjacent Si-Si bonds, allowing the H to enter the BC site. Vibrational frequencies for hydrogen at the BC site are also calculated and isotopic frequency shifts are discussed." @default.
- W2043741675 created "2016-06-24" @default.
- W2043741675 creator A5043714890 @default.
- W2043741675 creator A5091677812 @default.
- W2043741675 date "1994-08-15" @default.
- W2043741675 modified "2023-10-17" @default.
- W2043741675 title "Tight-binding quantum molecular-dynamics simulations of hydrogen in silicon" @default.
- W2043741675 cites W1968603795 @default.
- W2043741675 cites W1968831217 @default.
- W2043741675 cites W1969276220 @default.
- W2043741675 cites W1969744563 @default.
- W2043741675 cites W1972554630 @default.
- W2043741675 cites W1973115515 @default.
- W2043741675 cites W1974729246 @default.
- W2043741675 cites W1975014804 @default.
- W2043741675 cites W1977432732 @default.
- W2043741675 cites W1978600556 @default.
- W2043741675 cites W1981023997 @default.
- W2043741675 cites W1983085028 @default.
- W2043741675 cites W1986202765 @default.
- W2043741675 cites W1986348585 @default.
- W2043741675 cites W1988844510 @default.
- W2043741675 cites W1989579887 @default.
- W2043741675 cites W1990828309 @default.
- W2043741675 cites W1990982146 @default.
- W2043741675 cites W1991856104 @default.
- W2043741675 cites W1992083355 @default.
- W2043741675 cites W1994093873 @default.
- W2043741675 cites W1996375285 @default.
- W2043741675 cites W1998365152 @default.
- W2043741675 cites W2002154947 @default.
- W2043741675 cites W2002659477 @default.
- W2043741675 cites W2003657209 @default.
- W2043741675 cites W2007788864 @default.
- W2043741675 cites W2007858029 @default.
- W2043741675 cites W2010592057 @default.
- W2043741675 cites W2013455780 @default.
- W2043741675 cites W2017615187 @default.
- W2043741675 cites W2019319071 @default.
- W2043741675 cites W2024060531 @default.
- W2043741675 cites W2027143292 @default.
- W2043741675 cites W2028764930 @default.
- W2043741675 cites W2030458099 @default.
- W2043741675 cites W2036847294 @default.
- W2043741675 cites W2036934008 @default.
- W2043741675 cites W2038453556 @default.
- W2043741675 cites W2038489783 @default.
- W2043741675 cites W2038516268 @default.
- W2043741675 cites W2039684400 @default.
- W2043741675 cites W2040324344 @default.
- W2043741675 cites W2040572926 @default.
- W2043741675 cites W2040745323 @default.
- W2043741675 cites W2040774815 @default.
- W2043741675 cites W2044963294 @default.
- W2043741675 cites W2045462689 @default.
- W2043741675 cites W2046729656 @default.
- W2043741675 cites W2046821516 @default.
- W2043741675 cites W2046844112 @default.
- W2043741675 cites W2047710609 @default.
- W2043741675 cites W2047726977 @default.
- W2043741675 cites W2051683359 @default.
- W2043741675 cites W2051888113 @default.
- W2043741675 cites W2053244842 @default.
- W2043741675 cites W2055432682 @default.
- W2043741675 cites W2055804813 @default.
- W2043741675 cites W2055865915 @default.
- W2043741675 cites W2056103271 @default.
- W2043741675 cites W2056403786 @default.
- W2043741675 cites W2058202237 @default.
- W2043741675 cites W2060928392 @default.
- W2043741675 cites W2061360798 @default.
- W2043741675 cites W2064489628 @default.
- W2043741675 cites W2067590939 @default.
- W2043741675 cites W2069850383 @default.
- W2043741675 cites W2070461233 @default.
- W2043741675 cites W2072859362 @default.
- W2043741675 cites W2074290784 @default.
- W2043741675 cites W2074461038 @default.
- W2043741675 cites W2075263387 @default.
- W2043741675 cites W2075966481 @default.
- W2043741675 cites W2082663156 @default.
- W2043741675 cites W2083816170 @default.
- W2043741675 cites W2084793309 @default.
- W2043741675 cites W2085199216 @default.
- W2043741675 cites W2088874735 @default.
- W2043741675 cites W2090425109 @default.
- W2043741675 cites W2093342744 @default.
- W2043741675 cites W2093871741 @default.
- W2043741675 cites W2105564187 @default.
- W2043741675 cites W2118821758 @default.
- W2043741675 cites W2128424106 @default.
- W2043741675 cites W2139599281 @default.
- W2043741675 cites W2146406469 @default.
- W2043741675 cites W2313814687 @default.
- W2043741675 cites W2322922428 @default.
- W2043741675 cites W2323178299 @default.
- W2043741675 cites W4240214153 @default.
- W2043741675 doi "https://doi.org/10.1103/physrevb.50.5247" @default.