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Volumn 91, Issue 13, 2015, Pages

Structural, vibrational, and dielectric properties of Ruddlesden-Popper Ba2ZrO4 from first principles

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EID: 84928788412     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.91.134103     Document Type: Article
Times cited : (9)

References (64)
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    • See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.91.134103 for Jmol animations of the vibrational modes. The included animations correspond to the distortions of the centrosymmetric (Equation presented) RP structure belonging to bands (Equation presented) and (Equation presented) in Fig. 4 for (Equation presented), 0.5%, and 0.0%, as well as to bands (Equation presented) and (Equation presented) for (Equation presented). Animations of the AFD distortions for the (Equation presented) stress-free structure at point (Equation presented) and for the RP structure at points (Equation presented) and (Equation presented) for (Equation presented), 2.5%, and 3.5% are also included. Jmol is an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.
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