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Experimental and computational studies of low-dimensional functional materials

Cumby, James (2014)
Ph.D. thesis, University of Birmingham.

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This thesis describes the synthesis, characterisation and density functional theory investigation of a range of MX\(_2\)O\(_4\) compounds related to Schafarzikite, FeSb\(_2\)O\(_4\). Chemical substitution of the M cation has been performed to yield Mn\(_x\)Co\(_1\)\(_−\)\(_x\)Sb\(_2\)O\(_4\), which is characterised both structurally and magnetically. Additionally, the synthesis and magnetic behaviour of the mineral Trippkeite (CuAs\(_2\)O\(_4\) has been investigated.

Density functional theory calculations have been performed for a wide range of MX\(_2\)O\(_4\) compounds, both to investigate structural behaviour at high pressure, and also to rationalise the experimentally observed magnetic order. In addition, the technique has been used to predict the magnetic groundstate of CuAs\(_2\)O\(_4\), before an experimental validation.

The structurally-related compounds Versiliaite and Apuanite have been synthesised for the first time, and characterised both structurally and magnetically. Their relation to the Schafarzikite structure is discussed, as are the differences in magnetic ordering.

Type of Work:Ph.D. thesis.
Supervisor(s):Greaves, Colin (Professor)
School/Faculty:Colleges (2008 onwards) > College of Engineering & Physical Sciences
Department:School of Chemistry
Subjects:QD Chemistry
Institution:University of Birmingham
ID Code:5519
This unpublished thesis/dissertation is copyright of the author and/or third parties. The intellectual property rights of the author or third parties in respect of this work are as defined by The Copyright Designs and Patents Act 1988 or as modified by any successor legislation. Any use made of information contained in this thesis/dissertation must be in accordance with that legislation and must be properly acknowledged. Further distribution or reproduction in any format is prohibited without the permission of the copyright holder.
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