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A DFT plus U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3

Olsson, E; Aparicio-Angles, X; de Leeuw, NH; (2016) A DFT plus U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3. Journal of Chemical Physics , 145 (22) , Article 224704. 10.1063/1.4971186. Green open access

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Abstract

SmCoO3 is a perovskite material that has gained attention as a potential substitute for La1−xSrxMnO3−d as a solid oxide fuel cell cathode. However, a number of properties have remained unknown due to the complexity of the material. For example, we know from experimental evidence that this perovskite exists in two different crystal structures, cubic and orthorhombic, and that the cobalt ion changes its spin state at high temperatures, leading to a semiconductor-to-metal transition. However, little is known about the precise magnetic structure that causes the metallic behavior or the spin state of the Co centers at high temperature. Here, we therefore present a systematic DFT+U study of the magnetic properties of SmCoO3 in order to determine what magnetic ordering is the one exhibited by the metallic phase at different temperatures. Similarly, mechanical properties are difficult to measure experimentally, which is why there is a lack of data for the two different phases of SmCoO3. Taking advantage of our DFT calculations, we have determined the mechanical properties from our calculated elastic constants, finding that both polymorphs exhibit similar ductility and brittleness, but that the cubic structure is harder than the orthorhombic phase.

Type: Article
Title: A DFT plus U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4971186
Publisher version: http://dx.doi.org/10.1063/1.4971186
Language: English
Additional information: All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Keywords: Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, Oxide Fuel-Cells, Brillouin-Zone Integrations, Initio Molecular-Dynamics, Total-Energy Calculations, High-Power Density, Wave Basis-Set, Ab-Initio, Cathode Materials, Elastic-Constants, IT-SOFC
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/1540927
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