材料期刊网

By using the wavefunctions obtained from diagonalizing the complete d(3) energy matrix at normal and various pressures, the g factor of the ground state of SrTiO3:Cr3+ and its pressure-induced shift have been microscopically calculated. Only by taking the local strains around Cr3+ in SrTiO3:Cr3+ (which are about twice the bulk ones) and corresponding P-chi dependence, can we obtain a good agreement between the calculated result of pressure-induced shift of ground-state g factor and the experimental one. The physical origins of this pressure-induced shift have been explained. It is found that the change of Dq(-1) with pressure makes main contribution to the pressure-induced shift of ground-state g factor of SrTiO3:Cr3+. By using the wavefunctions obtained from diagonalizing the complete d3 energy matrix at normal pressure, the relevant matrix elements and accordingly strain-induced splittings of t(2)(3) E-2 and t(2)(3) (4)A(2) of SrTiO3:Cr3+ have been calculated. The important results of Y-c, Z(c), P-c and Q(c) have also been evaluated. It is the admixtures of basic wavefunctions resulted from the spin-orbit interaction and/or Coulomb interaction and/or Kramers degeneracy that make the strain-induced splittings of the levels nonzero. It is found that there are nonvanishing matrix elements of operators T2 xi, T2 eta and T2 zeta between wavefunctions with positive M-s and those with negative M-s', which have important effects on the strain-induced splittings of the levels.