Study of the Pressure Dependence of the Transverse Optical Mode Frequency of Crystals

J. A.O. Bruno, R. M. Fracchia, Lorena Tribe, A. Batana

Research output: Contribution to journalArticle

Abstract

The Grüneisen parameter γt = -∂lnωt/∂lnV was calculated for salts with NaCl, CsCl, CaF2, and zinc-blende structures using the Exchange Charge Model (ECM; NaCl and CsCl structures), the Shell Model (SM; NaCl, CsCl, and CaF2 structures), and the generalized first Szigeti relation (FS; all structures; Eeff = E was considered for the ZnS structure). Good agreement with the experimental data (considering their uncertainties) was obtained with ECM for NaCl and CsCl structured crystals, SM for CaF2, and FS for zinc-blende type crystals. Temperature effects and the use of different short-range potential forms and parametrizations were analyzed, showing that the Born-Mayer potential function is an adequate one for all interaction models and salts studied. The need of more precise experimental data and also low-temperature data is emphasized.

Original languageEnglish (US)
Pages (from-to)84-89
Number of pages6
JournalInorganic Materials
Volume33
Issue number1
StatePublished - Jan 1 1997

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Inorganic Chemistry
  • Metals and Alloys
  • Materials Chemistry

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