Roldan, A;
Santos-Carballal, D;
de Leeuw, NH;
(2013)
A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4.
The Journal of Chemical Physics
, 138
(20)
, Article 204712. 10.1063/1.4807614.
Preview |
Text
De Leeuw_Roldan%2C Santos-Carballal%2C de Leeuw - 2013 - The Journal of Chemical Physics - A comparative DFT study of the mechanical and electronic p.pdf Download (849kB) | Preview |
Abstract
Greigite (Fe3S4) and its analogue oxide, magnetite (Fe3O4), are natural minerals with an inverse spinel structure whose atomic-level properties may be difficult to investigate experimentally. Here, [D. Rickard and G. W. Luther, Chem. Rev.107, 514 (Year: 2007)10.1021/cr0503658] we have calculated the elastic constants and other macroscopic mechanical properties by applying elastic strains on the unit cells. We also have carried out a systematic study of the electronic properties of Fe3S4 and Fe3O4, where we have used an ab initio method based on spin-polarized density functional theory with the on-site Coulomb repulsion approximation (Ueff is 1.0 and 3.8 eV for Fe3S4 and Fe3O4, respectively). Comparison of the properties of Fe3S4 and Fe3O4 shows that the sulfide is more covalent than the oxide, which explains the low magnetization of saturation of greigite cited in several experimental reports.
| Type: | Article |
|---|---|
| Title: | A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4 |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.4807614 |
| Publisher version: | http://dx.doi.org/10.1063/1.4807614 |
| Language: | English |
| Additional information: | Copyright 2013 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Roldan, A; Santos-Carballal, D; de Leeuw, NH; (2013) A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4. The Journal of Chemical Physics, 138 (20), Article 204712, and may be found at http://dx.doi.org/10.1063/1.4807614. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1424692 |
Archive Staff Only
 |
View Item |
