E' centers in alpha quartz in the absence of oxygen vacancies: a first-principles molecular-dynamics study |
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Authors: | Boero Mauro Oshiyama Atsushi Silvestrelli Pier Luigi |
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Institution: | Institute of Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan. |
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Abstract: | The displacement of an oxygen atom in pure alpha 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. |
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