Thermodynamic correlations and band gap calculations in metal oxides

J. Portier, H. S. Hilal, I. Saadeddin, S. J. Hwang, M. A. Subramanian, G. Campet

Research output: Contribution to journalReview article

57 Citations (Scopus)

Abstract

Thermodynamic parameters and energy-band gap of a given metal oxide, are suitable measures of its stability. For this reason, direct correlations between energy-band gap or chemical hardness, and thermodynamic parameters (e.g. standard enthalpy of formation) have been constructed for different metal oxides. Furthermore, a simple relationship to calculate values of energy-band gaps, for metal oxides, from values of their enthalpies of formation, is presented here. When tested, an appreciable number of metal oxides from s- , p- and d-blocks well obeyed the relationship, while a number of metal oxides deviated. A qualitative theoretical account for such different behaviors is presented here.

Original languageEnglish
Pages (from-to)207-217
Number of pages11
JournalProgress in Solid State Chemistry
Volume32
Issue number3-4
DOIs
Publication statusPublished - 2004

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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