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Ab initio determination of the ground-state properties of Ca 2 MgSi 2 O </mml:…

2003; American Physical Society; Volume: 68; Issue: 18 Linguagem: Inglês

10.1103/physrevb.68.184102

1095-3795

Razvan Caracas, Xavier Gonze,

Microwave Dielectric Ceramics Synthesis

We study from first-principles ${\mathrm{Ca}}_{2}{\mathrm{MgSi}}_{2}{\mathrm{O}}_{7}$ \aa{}kermanite 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.