Quadrupole antishielding factors and polarizabilities in ionic crystals

Sen, K. D. ; Narasimhan, P. T. (1977) Quadrupole antishielding factors and polarizabilities in ionic crystals Physical Review B: Condensed Matter and Materials Physics, 15 (1). pp. 95-102. ISSN 1098-0121

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Official URL: http://prb.aps.org/abstract/PRB/v15/i1/p95_1

Related URL: http://dx.doi.org/10.1103/PhysRevB.15.95


Using nonrelativistic Hartree-Fock-Slater wave functions and Sternheimer's perturbation-numerical method, the quadrupole antishielding factor γ and quadrupole polarizability aq have been calculated for 35 free ions isoelectronic with He, Ne, Ar, Kr, Xe, and Rn configurations. Assuming an additional potential due to a charged hollow sphere of Watson type around the ion in crystals, the self-consistent wave functions for 10 additional negative ions O2−, S2−, Se2−, Te2−, P3−, As3−, Sb3−, Si4−, Ge4−, and Sn4− have been generated in order to calculate γ and aq for a total of 45 closed-shell ions in crystals. In the presence of the spherical potential, the negative-ion γ and αq values decrease while the positive-ion values increase as compared to the corresponding free-ion values, respectively. The effect of contraction of wave functions on γ and αq for singly and doubly negative ions has been studied as a function of the radius of the hollow sphere over a range of values around the Pauling ionic radius and in each case a satisfactory polynomial relationship has been assigned.

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