Elpy. Blanca et al., CALCULATED STATIC AND DYNAMIC PROPERTIES OF BETA-SN AND SN-O COMPOUNDS, Physical review. B, Condensed matter, 48(21), 1993, pp. 15712-15718
The static and dynamic properties of beta-Sn, SnO, and SnO2 are studie
d using the full-potential linear-muffin-tin-orbital method within the
local-density approximation (LDA). Equilibrium lattice parameters and
bulk moduli (including pressure variations) are in excellent agreemen
t with experimental values. The cohesive energies are calculated too l
arge, in accordance with the usual overbinding found in the LDA. Optic
al GAMMA-point phonon frequencies are obtained using the frozen phonon
approach. For those phonon modes which have been measured, experiment
al identifications are confirmed, with the single exception of the B1g
mode of SnO, for which we find a frequency that is three times larger
than the measured value. It is argued that the assignment of the obse
rved mode is wrong.