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The zero-field splitting D and g factors g(parallel to),g(perpendicular to) for V3+ ions substituting for Cu+-site and Al3+-site in CuAlS2 ternary semiconductor was calculated by using the high-order perturbation formulas based on the two spin-orbit coupling parameter model where the contributions to EPR parameters from both the spin-orbit coupling of the central 3d(2) ion and that of the ligands are considered. The calculated D, g(parallel to) and g(perpendicular to) for V3+ replacing Cu+-site are in good agreement with the observed values, whereas the calculated D value for V3+ replacing Al3+-site is not. These results show that V3+ substitutes for Cu+-site in CuAlS2 crystal. (C) 1999 Elsevier Science Ltd. All rights reserved.

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