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

Olsson, Emilia, Aparicio-Anglès, Xavier and De Leeuw, Nora 2016. A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3. Journal of Chemical Physics 145 (22) , 224704. 10.1063/1.4971186

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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 mechanical properties from our calculated elastic constants, finding that both polymorphs exhibits similar ductility and brittleness, but that the cubic structure is harder than the orthorhombic phase.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: American Institute of Physics
ISSN: 0021-9606
Funders: EPSRC
Date of First Compliant Deposit: 9 January 2017
Date of Acceptance: 1 November 2016
Last Modified: 15 May 2019 11:30

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