INVESTIGADORES
MORENO Mario Sergio Jesus
artículos
Título:
LAPW frozen-phonon calculation, shell model lattice dynamics and specific-heat measurement of SnO
Autor/es:
S. KOVAL; R. BURRIEL; M. STACHIOTTI; M. CASTRO; R. MIGONI; M.S. MORENO; A. VARELA; C.O. RODRIGUEZ
Revista:
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS
Editorial:
Ameprican Physical Society
Referencias:
Año: 1999 vol. 60 p. 14496 - 14499
ISSN:
0163-1829
Resumen:
An ab initio linear augmented-plane-wave ~LAPW! calculation of the zone-center phonon frequencies of SnO has been performed. Eg symmetry has been ascribed to the mode observed at 113 cm-1 in Raman measurements, discarding a previous B1g assignment. The other phonon modes measured by Raman spectroscopy are also well reproduced. A shell model has also been developed that gives good agreement of the zone-center frequencies compared to the measured data and the LAPW results. Specific-heat measurements have been performed between 5 and 110 K. Computation of the specific heat and the Mossbauer recoilless fraction with the improved shell model shows a good agreement with the experimental data as a function of temperature.
