INVESTIGADORES
MORENO Mario Sergio Jesus
artículos
Título:
Calculated static and dynamic properties of ß-Sn and Sn-O compounds
Autor/es:
E.L.PELTZER Y BLANCÁ; A.SVANE; N.E.CHRISTENSEN; C.O.RODRÍGUEZ; O.M.CAPANNINI ; M.S. MORENO
Revista:
PHYSICAL REVIEW B - SOLID STATE
Editorial:
American Physical Society
Referencias:
Año: 1993 vol. 48 p. 15712 - 15718
ISSN:
0556-2805
Resumen:
The static and dynamic properties of beta-Sn, SnO, and Sn02 are studied 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 agreement with experimental values. The cohesive energies are calculated too large, in accordance with the usual overbinding found in the LDA. Optical F-point phonon frequencies are obtained using the frozen phonon approach. For those phonon modes which have been measured, experimental 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 observed mode is wrong.
