Scientific article

Ionic layered BaFCl and Ba1−xSrxFCl compounds: Physical- and chemical-pressure effects

Publication date2010

The effect on crystal structure and vibrational frequencies of physical pressure in BaFCl and chemical pressure in Ba1−xSrxFCl solid solutions is studied using periodic density-functional theory (DFT) calculations performed within the local-density approximation (LDA) and the generalized gradient approximation (GGA). These results are compared with previously published experimental data for BaFCl in conjunction with new experimental data for Ba1−xSrxFCl and show overall a good agreement with experiment. The GGA method outperforms the LDA method for the description of BaFCl under pressure. However, the two DFT methods perform equally well for the description of the solid solutions, which have been studied within the virtual-crystal approximation. They also give consistent values of the energy of formation of Ba1−xSrxFCl, which can be correlated with the experimentally observed melting points. The comparison of the calculated mode Grüneisen parameters shows that, for the investigated systems, the effect of the chemical pressure and that of the physical pressure are not identical.

Citation (ISO format)
D’ANNA, Vincenza et al. Ionic layered BaFCl and Ba1−xSrxFCl compounds: Physical- and chemical-pressure effects. In: Physical review. B, Condensed matter and materials physics, 2010, vol. 82, n° 2, p. 24108. doi: 10.1103/PhysRevB.82.024108
Updates (1)
ISSN of the journal1098-0121

Technical informations

Creation03/18/2011 2:07:49 PM
First validation03/18/2011 2:07:49 PM
Update time03/14/2023 4:14:08 PM
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