Journal of Materials Science

, Volume 54, Issue 21, pp 13579–13593 | Cite as

Elastic, phononic, magnetic and electronic properties of quasi-one-dimensional PbFeBO4

  • Mariano Curti
  • M. Mangir Murshed
  • Thomas Bredow
  • Detlef W. Bahnemann
  • Thorsten M. Gesing
  • Cecilia B. MendiveEmail author
Computation & theory


The diverse and interesting properties of mullite-type PbFeBO4 have resulted in a growing number of publications, using both experimental and computational methodologies. However, several questions remain to be explored such as the role of the magnetic configuration on the intrinsic potential anharmonicity at a microscopic level, and on the elastic properties and associated pressure-induced response of the nuclear structure. We thus employ the hybrid method PW1PW to study the structural, phononic, magnetic and electronic properties of PbFeBO4 at four different magnetic configurations. The magnetic configuration-driven strong anisotropy of the properties is correlated to two structural features, namely, the one-dimensional chains of FeO6 octahedra and the stereochemical activity of the lone electron pairs of Pb2+ cations. We propose a mechanism to explain the observed axial negative linear compressibility in the b direction. The vibrational features demonstrate insights into the anharmonic behavior of the structure, and a large fraction of modes with negative mode Grüneisen parameters. By optimizing four different magnetic configurations at different pressures the associated spin exchange parameters are calculated; the magnetic configuration considerably affects the magneto-elastic behavior of the structure. Optical absorption spectra calculated by GW0-BSE show a strong anisotropy, associated with the quasi-one-dimensional character of the structure given by the FeO6 chains.



The authors acknowledge UNMDP (EXA794/16 and EXA 898/18) for the financial support. CBM is member of the research staff of Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET). MC is grateful to CONICET for his postdoctoral fellowship and to the Deutscher Akademischer Austauschdienst (DAAD) together with the Ministerio de Educación, Cultura, Ciencia y Tecnología (Argentina) for his ALEARG scholarship. The calculations presented here were mainly carried out on the cluster system at the Leibniz Universität Hannover, Germany. MMM gratefully thanks University of Bremen. This project was supported by the German Science Foundation (Deutsche Forschungsgemeinschaft, DFG) under the project number GE1981/9-1 and by Saint-Petersburg State University via a research Grant ID 32706707.

Supplementary material

10853_2019_3866_MOESM1_ESM.docx (140 kb)
Supplementary material 1 (DOCX 140 kb)


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Authors and Affiliations

  1. 1.Departamento de Química, Facultad de Ciencias Exactas y NaturalesUniversidad Nacional de Mar del PlataMar del PlataArgentina
  2. 2.IFIMAR, CONICET/Facultad de Ciencias Exactas y NaturalesUniversidad Nacional de Mar del PlataMar del PlataArgentina
  3. 3.Institut für Technische ChemieGottfried Wilhelm Leibniz Universität HannoverHannoverGermany
  4. 4.Institute of Inorganic Chemistry and CrystallographyUniversity of BremenBremenGermany
  5. 5.MAPEX Center for Materials and ProcessesUniversity of BremenBremenGermany
  6. 6.Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische ChemieUniversität BonnBonnGermany
  7. 7.Laboratory “Photoactive Nanocomposite Materials”Saint-Petersburg State UniversitySaint PetersburgRussia

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