First-principles search for high-pressure phases of GaAsO4

Wenhui Duan, Renata M Wentzcovitch, James R. Chelikowsky

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


First-principles calculations are performed to examine the high-pressure behavior of the berlinite system GaAsO4. Structural properties of six possible GaAsO4 phases, berlinite, VCrO4, rutile, AlNbO4, BiSbO4 and a monoclinic structure with space group P21/m11, are investigated up to 25GPa. It is shown that between 1.4 and 2.3 GPa, a monoclinic AlNbO4-type structure is energetically favored, and beyond this range the favored structure is a rutile form. We also identify an unexpected metastable form of rutile structure (rutile-II) produced as a high-pressure modification of the VCrO4-type structure.

Original languageEnglish (US)
Pages (from-to)3751-3756
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number6
StatePublished - Jan 1 1999

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