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A. Zupan, I. Petek, M. Causa, and R. Dovesi, Elastic constants,
phase transition, and electronic structure of strontium oxide SrO: and ab
initio Hartree-Fock study, Phys. Rev. B 48, 799-806 (1993).
Abstract:
The static structural properties and B1-B2 phase transition of SrO
were calculated at an ab initio level within the
Hartree--Fock (HF) approximation using effective core potential. The
HF data were corrected a posteriori by integrating the
HF charge density according to the correlation-only
gradient-density-functional formulas proposed by Colle and
Salvetti (CS) [Theor. Chim. Acta, 37, 329 (1975)] and by
Perdew (P91) [J. P. Perdew, Electronic Structure of Solids, ed.
by P. Ziesche and H. Eschring, Akademie Verlag, Berlin, in press].
The HF binding energy, structural parameters, lattice parameter,
bulk modulus and elastic constants are in reasonable agreement with
experiment. The correlation correction brings the binding energy
into better agreement with the experiment. The transition pressure
between B1 and B2 phases is in good agreement with the experimental
value at HF level, whereas it is corrected poorly by the addition of an
a posteriori correlation correction.