eprintid: 1424692 rev_number: 34 eprint_status: archive userid: 608 dir: disk0/01/42/46/92 datestamp: 2014-03-25 20:59:40 lastmod: 2021-09-20 00:13:31 status_changed: 2015-12-18 17:11:18 type: article metadata_visibility: show item_issues_count: 0 creators_name: Roldan, A creators_name: Santos-Carballal, D creators_name: de Leeuw, NH title: A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4 ispublished: pub divisions: UCL divisions: B04 divisions: C06 note: 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. 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. date: 2013-05-28 official_url: http://dx.doi.org/10.1063/1.4807614 vfaculties: VMPS oa_status: green full_text_type: pub language: eng primo: open primo_central: open_green verified: verified_manual elements_source: WoS-Lite elements_id: 904073 doi: 10.1063/1.4807614 lyricists_name: De Leeuw, Nora lyricists_name: Roldan Martinez, Alberto lyricists_name: Santos Carballal, David lyricists_id: NHDEL32 lyricists_id: AROLD86 lyricists_id: DSANT47 full_text_status: public publication: The Journal of Chemical Physics volume: 138 number: 20 article_number: 204712 issn: 0021-9606 citation: 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 <https://doi.org/10.1063/1.4807614>. Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/1424692/1/De%20Leeuw_Roldan%252C%20Santos-Carballal%252C%20de%20Leeuw%20-%202013%20-%20The%20Journal%20of%20Chemical%20Physics%20-%20A%20comparative%20DFT%20study%20of%20the%20mechanical%20and%20electronic%20p.pdf