Computational EELS modelling of magnesium oxide systems

C. R. Seabourne; A. J. Scott; R. Brydson; V. Harncharna; S. G. Wang; R. C.C. Ward; C. Wang; A. Kohn

doi:10.1088/1742-6596/241/1/012063

Computational EELS modelling of magnesium oxide systems

C. R. Seabourne, A. J. Scott, R. Brydson, V. Harncharna, S. G. Wang, R. C.C. Ward, C. Wang, A. Kohn

Research output: Contribution to journal › Article › peer-review

Abstract

An area of contention in ELNES simulations using density functional theory (DFT) has been whether geometry optimisation is entirely necessary to obtain useful results. This issue is addressed for bulk magnesium oxide by comparison of results with and without energy minimisation of structures. An MgO (001) surface was investigated. Experiments were carried out to determine how the predicted oxygen K edges varied in different layers extending from the surface into bulk. Similarly the comparison of the MgO oxygen K edge in bulk and at the interface of Fe(001)/MgO(001) is of interest for spintronic devices. For this system, the oxygen K edge shows pre-edge intensity as compared to bulk MgO, which we attribute to additional states available due to transition metal d/ oxygen p orbital interactions at the interface.

Original language	English
Article number	012063
Journal	Journal of Physics: Conference Series
Volume	241
DOIs	https://doi.org/10.1088/1742-6596/241/1/012063
State	Published - 1 Jan 2010
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy

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10.1088/1742-6596/241/1/012063

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abstract = "An area of contention in ELNES simulations using density functional theory (DFT) has been whether geometry optimisation is entirely necessary to obtain useful results. This issue is addressed for bulk magnesium oxide by comparison of results with and without energy minimisation of structures. An MgO (001) surface was investigated. Experiments were carried out to determine how the predicted oxygen K edges varied in different layers extending from the surface into bulk. Similarly the comparison of the MgO oxygen K edge in bulk and at the interface of Fe(001)/MgO(001) is of interest for spintronic devices. For this system, the oxygen K edge shows pre-edge intensity as compared to bulk MgO, which we attribute to additional states available due to transition metal d/ oxygen p orbital interactions at the interface.",

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AU - Seabourne, C. R.

AU - Scott, A. J.

AU - Brydson, R.

AU - Harncharna, V.

AU - Wang, S. G.

AU - Ward, R. C.C.

AU - Wang, C.

AU - Kohn, A.

PY - 2010/1/1

Y1 - 2010/1/1

N2 - An area of contention in ELNES simulations using density functional theory (DFT) has been whether geometry optimisation is entirely necessary to obtain useful results. This issue is addressed for bulk magnesium oxide by comparison of results with and without energy minimisation of structures. An MgO (001) surface was investigated. Experiments were carried out to determine how the predicted oxygen K edges varied in different layers extending from the surface into bulk. Similarly the comparison of the MgO oxygen K edge in bulk and at the interface of Fe(001)/MgO(001) is of interest for spintronic devices. For this system, the oxygen K edge shows pre-edge intensity as compared to bulk MgO, which we attribute to additional states available due to transition metal d/ oxygen p orbital interactions at the interface.

AB - An area of contention in ELNES simulations using density functional theory (DFT) has been whether geometry optimisation is entirely necessary to obtain useful results. This issue is addressed for bulk magnesium oxide by comparison of results with and without energy minimisation of structures. An MgO (001) surface was investigated. Experiments were carried out to determine how the predicted oxygen K edges varied in different layers extending from the surface into bulk. Similarly the comparison of the MgO oxygen K edge in bulk and at the interface of Fe(001)/MgO(001) is of interest for spintronic devices. For this system, the oxygen K edge shows pre-edge intensity as compared to bulk MgO, which we attribute to additional states available due to transition metal d/ oxygen p orbital interactions at the interface.

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Computational EELS modelling of magnesium oxide systems

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