Structural, vibrational and electronic properties of SnMBO4 (M  =  Al, Ga): a predictive hybrid DFT study

Author:

Curti MarianoORCID,Mendive Cecilia BORCID,Bredow Thomas,Mangir Murshed MORCID,Gesing Thorsten MORCID

Abstract

Abstract We propose two new members of the mullite-type family, SnAlBO4 and SnGaBO4, and carry out an in-depth study of their crystal properties using the hybrid method PW1PW. Both are isostructural to PbMBO4 (M  =  Fe, Mn, Al, Ga), which show axial negative linear compressibility (ANLC), among other interesting features. We find that, although Sn2+ is susceptible of being oxidized by oxygen, a suitable range of experimental parameters exists in which the compounds could be synthesized. We observe absence of ANLC below 20 GPa and explain it by the small space occupied by the lone electron pairs, as indicated by the small length of the corresponding Liebau Density Vectors. In agreement with this fact, the structures present a low number of negative mode-Grüneisen parameters, which may also suggest lack of negative thermal expansion. The electronic properties show a remarkable anisotropic behaviour, with a strong dependence of the absorption spectra on light polarization direction.

Funder

Universidad Nacional de Mar del Plata

Publisher

IOP Publishing

Subject

Condensed Matter Physics,General Materials Science

Reference47 articles.

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4. Anisotropic lattice thermal expansion of PbFeBO4: a study by x-ray and neutron diffraction, Raman spectroscopy and DFT calculations;Murshed;Mater. Res. Bull.,2014

5. High pressure behavior of mullite-type oxides: phase transitions, amorphization, negative linear compressibility and microstructural implications;Kalita,2014

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