著者

Boero Mauro Oshiyama Atsushi Silvestrelli Pier Luigi

出版者

American Physical Society

雑誌

Physical review letters (ISSN:00319007)

巻号頁・発行日

vol.91, no.20, pp.206401, 2003-11

被引用文献数

27 22

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The displacement of an oxygen atom in pure α quartz is studied via first-principles molecular dynamics. The simulations show that when an O atom in a Si-O-Si bridge is moved away from its original equilibrium position, a new stable energy minimum can be reached. Depending on the spin state and charge Q of the system, this minimum can give rise to either a threefold oxygen (singlet ground state and Q=+1) or to an unsaturated Si atom carrying a dangling bond (triplet state). In the latter case, the hyperfine parameters associated with the 29Si dangling bond are in rather good agreement with electron paramagnetic resonance/electron nuclear double resonance experiments.