Details
| Original language | English |
|---|---|
| Pages (from-to) | 13579-13593 |
| Number of pages | 15 |
| Journal | Journal of materials science |
| Volume | 54 |
| Issue number | 21 |
| Publication status | Published - 15 Nov 2019 |
Abstract
The diverse and interesting properties of mullite-type PbFeBO 4 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 PbFeBO 4 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 FeO 6 octahedra and the stereochemical activity of the lone electron pairs of Pb 2+ 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 GW 0-BSE show a strong anisotropy, associated with the quasi-one-dimensional character of the structure given by the FeO 6 chains.
ASJC Scopus subject areas
- Materials Science(all)
- Engineering(all)
- Mechanics of Materials
- Engineering(all)
- Mechanical Engineering
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In: Journal of materials science, Vol. 54, No. 21, 15.11.2019, p. 13579-13593.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Elastic, phononic, magnetic and electronic properties of quasi-one-dimensional PbFeBO4
AU - Curti, Mariano
AU - Murshed, M. Mangir
AU - Bredow, Thomas
AU - Bahnemann, Detlef
AU - Gesing, Thorsten M.
AU - Mendive, Cecilia B.
N1 - Funding information: 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. 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 Cient?ficas y T?cnicas (CONICET). MC is grateful to CONICET for his postdoctoral fellowship and to the Deutscher Akademischer Austauschdienst (DAAD) together with the Ministerio de Educaci?n, Cultura, Ciencia y Tecnolog?a (Argentina) for his ALEARG scholarship. The calculations presented here were mainly carried out on the cluster system at the Leibniz Universit?t 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.
PY - 2019/11/15
Y1 - 2019/11/15
N2 - The diverse and interesting properties of mullite-type PbFeBO 4 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 PbFeBO 4 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 FeO 6 octahedra and the stereochemical activity of the lone electron pairs of Pb 2+ 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 GW 0-BSE show a strong anisotropy, associated with the quasi-one-dimensional character of the structure given by the FeO 6 chains.
AB - The diverse and interesting properties of mullite-type PbFeBO 4 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 PbFeBO 4 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 FeO 6 octahedra and the stereochemical activity of the lone electron pairs of Pb 2+ 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 GW 0-BSE show a strong anisotropy, associated with the quasi-one-dimensional character of the structure given by the FeO 6 chains.
UR - http://www.scopus.com/inward/record.url?scp=85070222183&partnerID=8YFLogxK
U2 - 10.1007/s10853-019-03866-1
DO - 10.1007/s10853-019-03866-1
M3 - Article
VL - 54
SP - 13579
EP - 13593
JO - Journal of materials science
JF - Journal of materials science
SN - 0022-2461
IS - 21
ER -