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: | 16 Nov 2021 09:43 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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