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Calculation of the optical phonons in ordered Ba 2 MgWO 6 perovskite using short‐range force field model
Author(s) -
Rodrigues J.E.,
Bezerra D.M.,
Hernandes A.C.
Publication year - 2018
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.5460
Subject(s) - brillouin zone , phonon , raman spectroscopy , force field (fiction) , perovskite (structure) , condensed matter physics , force constant , infrared , materials science , molecular physics , physics , chemistry , optics , crystallography , quantum mechanics , molecule
Ba 2 MgWO 6 is a double perovskite tungstate presenting a cubic structure with cubic space group O h 5 . This B‐site ordered system has potential applications as microwave ceramics in communication systems. Here, we present our results on the lattice dynamics calculations using short‐range force field model to describe both Raman ( A 1g ⊕ E g ⊕ 2 F 2g ) and infrared (4 F 1u ) optical phonons at Γ‐point of the Brillouin zone in Ba 2 MgWO 6 perovskite. Short‐range interactions were parameterized through four stretching and three bending force constants in light of the Wilson's GF‐matrix method. Satisfactory agreement between experimental and calculated vibrational data was found. We have used the potential energy distribution (PED) coefficients to determine the contribution of each force constant to the optical modes. The PED analysis elucidates that the W atom has a nonnegligible contribution in describing both A 1g breathing and Last‐type ( F 1u ) modes. Such a modeling provided insights into vibrational modes, enabling correlation between optical phonons, disorder effects, and physical properties for applications.