Projects per year
Abstract
First principle calculations were employed to investigate the orthorhombic perovskite CaMnO and the impact of reduced oxygen content on the electronic, structural and thermoelectric properties. On partial reduction to CaMnO, oxygen vacancies order in a zig-zag arrangement and a further reduction to CaMnO, is predicted to form a brownmillerite-like structure. We found that reduced structures have a large volume expansion which can be related to the formation of domains and cracking in experimental samples. On calculating the thermoelectric properties, we found that the partially reduced structures have more favourable Seebeck coefficients compared to the highly reduced structures. The structures can also be separated into two classes based on the resistivity showing low or high resistance depending on the oxygen vacancies arrangement and content. However none of the intrinsically doped structures shows enhanced power factors and ZT.
Original language | English |
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Pages (from-to) | 14109-14117 |
Number of pages | 9 |
Journal | Journal of Materials Chemistry A |
Volume | 2 |
Issue number | 34 |
Early online date | 2 Jul 2014 |
DOIs | |
Publication status | Published - 14 Sept 2014 |
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Dive into the research topics of 'Structural, electronic and thermoelectric behaviour of CaMnO and CaMnO'. Together they form a unique fingerprint.Projects
- 1 Finished
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Nanostructured Thermoelectric Oxides for Energy Generation: A Combined Experimental and Modelling Investigation
Engineering and Physical Sciences Research Council
1/04/12 → 31/03/15
Project: Research council
Profiles
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Steve Parker
- Department of Chemistry - Professor
- Centre for Sustainable and Circular Technologies (CSCT)
- EPSRC Centre for Doctoral Training in Advanced Automotive Propulsion Systems (AAPS CDT)
- Institute for Advanced Automotive Propulsion Systems (IAAPS)
Person: Research & Teaching, Affiliate staff
Equipment
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High Performance Computing (HPC) Facility
Steven Chapman (Manager)
University of BathFacility/equipment: Facility