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Volumn 82, Issue 2, 2010, Pages

Ionic layered BaFCl and Ba1-x Srx FCl compounds: Physical- and chemical-pressure effects

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EID: 77956498394     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.024108     Document Type: Article
Times cited : (18)

References (59)
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    • Remarkably, this pressure coincides with the pressure at which the first phase transition is observed for BaFCl. This raises the question as to know whether this crossing and its occurrence near the transition pressure is accidental or rooted in the very nature of the LDA and GGA. We will not address this question here as it actually deserves an other whole study.
    • Remarkably, this pressure coincides with the pressure at which the first phase transition is observed for BaFCl. This raises the question as to know whether this crossing and its occurrence near the transition pressure is accidental or rooted in the very nature of the LDA and GGA. We will not address this question here as it actually deserves an other whole study.
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    • xFCl at zero or ambient pressure (Tables S5-S7).
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    • note
    • - octahedra and those of the lattice translational modes. Furthermore, the largest Grüneisen parameter was found for the librational mode of the octahedra, thus reflecting the strong sensitivity of this mode to the available void.


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