Artículo
Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations
Murshed, M. Mangir; Mendive, Cecilia Beatriz
; Curti, Mariano
; Nénert, Gwilherm; Kalita, Patricia E.; Lipinska, Kris; Cornelius, Andrew L.; Huq, ashfia; Gesing, Thorsten
Fecha de publicación:
11/2014
Editorial:
Pergamon-Elsevier Science Ltd.
Revista:
Materials Research Bulletin
ISSN:
0025-5408
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The lattice thermal expansion of mullite-type PbFeBO4 is presented in this study. The thermal expansion coefficients of the metric parameters were obtained from composite data collected from temperature-dependent neutron and X-ray powder diffraction between 10 K and 700 K. The volume thermal expansion was modeled using extended Grüneisen first-order approximation to the zero-pressure equation of state. The additive frame of the model includes harmonic, quasi-harmonic and intrinsic anharmonic potentials to describe the change of the internal energy as a function of temperature. The unit-cell volume at zero-pressure and 0 K was optimized during the DFT simulations. Harmonic frequencies of the optical Raman modes at the Γ-point of the Brillouin zone at 0 K were also calculated by DFT, which help to assign and crosscheck the experimental frequencies. The low-temperature Raman spectra showed significant anomaly in the antiferromagnetic regions, leading to softening or hardening of some phonons. Selected modes were analyzed using a modified Klemens model. The shift of the frequencies and the broadening of the line-widths helped to understand the anharmonic vibrational behaviors of the PbO4, FeO6 and BO3 polyhedra as a function of temperature.
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Articulos(CCT - MAR DEL PLATA)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - MAR DEL PLATA
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - MAR DEL PLATA
Citación
Murshed, M. Mangir; Mendive, Cecilia Beatriz; Curti, Mariano; Nénert, Gwilherm; Kalita, Patricia E.; et al.; Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations; Pergamon-Elsevier Science Ltd.; Materials Research Bulletin; 59; 11-2014; 170-178
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