Structural and magnetic phase transitions in simple oxides using hybrid functionals

Alfredsson, Maria, Brodholt, John P., Wilson, P.B., Price, G. David, Cora, Furio, Calleja, A., Bruin, R., Blanshard, L.J., Tyer, R.P. (2005) Structural and magnetic phase transitions in simple oxides using hybrid functionals. Molecular Simulation, 31 (5). pp. 367-377. ISSN 0892-7022. (doi:10.1080/08927020500066684) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:4759)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL: http://dx.doi.org/10.1080/08927020500066684

Abstract

We present the structural as well as elastic properties of the alkaline earth oxides and FeO, calculated using hybrid exchange functionals within DFT. We show that by empirically fitting the amount of Fock-exchange in the hybrid functionals, we can accurately reproduce the pressure-induced phase transitions for MgO, CaO, SrO and BaO. For FeO the hybrid functionals predict an insulator <-> metal transition at ca. 150 GPa, associated with an i-B8 <-> B8 structural phase transition. The structural phase transition is accompanied by a spin transition from a high- to low-spin electron configuration on the Fe2+ ions. Hence, FeO undergoes a magnetic phase transition from an anti-ferromagnetic to non-magnetic structure. We also find that as the ionicity of the polymorphs increases a higher fraction of Fock-exchange is required to reproduce the structural volumes reported from experiments.

Item Type:	Article
DOI/Identification number:	10.1080/08927020500066684
Additional information:	ISI Document Delivery No.: 937ZS Times Cited: 3 Cited Reference Count: 61
Uncontrolled keywords:	Alkaline earth oxide, FeO, DFT, GGA, LDA, Hybrid functional
Subjects:	Q Science
Divisions:	Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User:	Maria Alfredsson
Date Deposited:	02 Sep 2008 20:33 UTC
Last Modified:	05 Nov 2024 09:36 UTC
Resource URI:	https://kar.kent.ac.uk/id/eprint/4759 (The current URI for this page, for reference purposes)

University of Kent Author Information

Alfredsson, Maria.

Creator's ORCID:	https://orcid.org/0000-0002-2843-1641
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