Ab initio determination of the ground-state properties of Ca2MgSi2O7 åkermanite

Razvan Caracas, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)

Abstract

We study from first-principles Ca2MgSi2O7 åkermanite within the local density approximation (LDA) of the density-functional theory. The electronic band structure is formed by weakly dispersive bands, with a 4.2 eV LDA gap. We report the crystal structure, dielectric properties and we compare them with the available experimental data. We also perform a full analysis of all the zone-center vibration modes, in terms of symmetry and vibrational pattern.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume68
Issue number18
DOIs
Publication statusPublished - 6 Nov 2003
Externally publishedYes

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