Ab initio calculations of surface phase diagrams of silica polymorphs

Evgueni Chagarov, Alexander A. Demkov, James Adams

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


We present first-principle calculations of structural and electronic properties of several α-quartz and β-cristobalite surfaces. The effect of hydrogen passivation is investigated and it is demonstrated that in addition to significantly reducing the surface energy, hydrogen dramatically changes the surface phase diagram. We identify stability fields for single species surface termination and demonstrate that controlling the chemical environment allows a certain degree of process control of the surface termination and properties important in modern technology such as atomic layer deposition of high-k dielectrics and silicon on insulator.

Original languageEnglish (US)
Article number075417
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number7
StatePublished - Feb 1 2005

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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