Calculation of the optical phonons in ordered Ba2MgWO6 perovskite using short‐range force field model

Ba2MgWO6 is a double perovskite tungstate presenting a cubic structure with cubic space group Oh5. 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 mod...

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Bibliographic Details
Published in:Journal of Raman spectroscopy 2018-11, Vol.49 (11), p.1822-1829
Main Authors: Rodrigues, J.E., Bezerra, D.M., Hernandes, A.C.
Format: Article
Language:English
Subjects:
Ba2MgWO6
Brillouin zones
Communications systems
Energy distribution
GF‐matrix
group theory
lattice dynamics
Lattice vibration
Mathematical models
Optical properties
ordered perovskite
Perovskites
Phonons
Physical properties
Potential energy
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Summary:Ba2MgWO6 is a double perovskite tungstate presenting a cubic structure with cubic space group Oh5. 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 (A1g ⊕ Eg ⊕ 2F2g) and infrared (4F1u) optical phonons at Γ‐point of the Brillouin zone in Ba2MgWO6 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 A1g breathing and Last‐type (F1u) modes. Such a modeling provided insights into vibrational modes, enabling correlation between optical phonons, disorder effects, and physical properties for applications. We present our results on the lattice dynamics calculations using short‐range force field model to describe both Raman (A1g ⊕ Eg ⊕ 2F2g) and infrared (4F1u) optical phonons at Γ‐point of the Brillouin zone in Ba2MgWO6 perovskite. Short‐range interactions were parameterized through four stretching and three bending force constants in light of the Wilson's GF‐matrix method. Our modeling provided insights into vibrational modes, enabling correlation between optical phonons, disorder effects, and physical properties for applications.
ISSN:0377-0486
1097-4555
DOI:10.1002/jrs.5460