This article is cited in 3 papers

Impurity centers

Simulation of the structure of oxygen hole centers in Mg$_2$SiO$_4$ and Mg$_2$SiO$_4$ : Cr forsterite crystals by the interatomic potential method

V. B. Dudnikova^a, E. V. Zharikov^b, V. S. Urusov<sup>a

a</sup> Lomonosov Moscow State University
^b Prokhorov General Physics Institute of the Russian Academy of Sciences, Moscow

Abstract: The structure of oxygen hole centers in forsterite crystals has been simulated using the interatomic potential method. The energies of isolated oxygen hole centers, as well as the energies of their clusters with intrinsic and extrinsic defects of the crystal, have been estimated for different arrangements of point defects in the structure. It has been shown that the most energetically favorable position for isolated oxygen hole centers is the O3 position, in which the gain in the formation energy is equal to 0.17 eV as compared to the O2 position and 1.66 eV as compared to the O1 position. The maximum energy gain due to the association energy can be achieved when the oxygen hole centers are located at the vertices of the tetrahedron with a silicon vacancy. The presence of chromium in the forsterite crystal can increase the probability of the formation of silicon vacancies. The obtained results have been discussed in terms of the experimental investigations of the color centers generated in the Mg$_2$SiO$_4$ and Mg$_2$SiO$_4$ : Cr crystals under ionizing radiation.

Received: 27.12.2011

 English version: Physics of the Solid State, 2012, 54:8, 1615–1624

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