Low-frequency coupled modes in disordered Pb(Zr,Ti)O 3 solid solutions from first principles

Physical Review B - Condensed Matter and Materials Physics

Volumn 85, Issue 1, 2012, Pages

  Weerasinghe, Jeevaka ^a   Wang, Dawei ^a,b   Bellaiche, L ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

^b XI'AN JIAOTONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84863034513     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.014301     Document Type: Article

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36. A recent work also mentioned the possibility of the existence of a low-frequency central mode arising from Pb hoppings (and which transforms into antiphase Pb motions as the temperature is decreased), in addition to the modes studied here. Such a central mode was experimentally considered in order to better fit infrared reflectivity measurements. We do not see such a central mode in our MD simulations, either because such a mode may occur in a ceramic (rather than in a single crystal, as studied here) or because our effective Hamiltonian approach does not incorporate antiferroelectric Pb motions.