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

Caracas, R.;Gonze, Xavier
(2003) Physical review. B, Condensed matter and materials physics — Vol. 68, n° 18, p. 184102:1-184102:7 (2003)

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Abstract
We study from first-principles Ca2MgSi2O7 akermanite 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.
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Caracas, R., & Gonze, X. (2003). Ab initio determination of the ground-state properties of Ca2MgSi2O7 akermanite. Physical review. B, Condensed matter and materials physics, 68(18), 184102:1-184102:7. https://doi.org/10.1103/PhysRevB.68.184102 (Original work published 2003)