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