Ab initiodetermination of the ground-state properties ofåkermanite
- 6 November 2003
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 68 (18) , 184102
- https://doi.org/10.1103/physrevb.68.184102
Abstract
We study from first-principles 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.
Keywords
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