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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Materials Discovery and Optimization
Presentation Title First-principles Calculations on the Multiferroic Properties of Two-dimensional Oxides
Author(s) G.P. Zheng
On-Site Speaker (Planned) G.P. Zheng
Abstract Scope Multiferroics, which possess two or more properties of ferromagnetism, ferroelectricity and ferroelasticity over a certain range of temperature, are important electronic materials because of their promising applications in advanced electronic devices. In this work, first-principles calculation is employed to investigate the multiferroic properties of two-dimensional (2D) oxide materials. Ferromagnetism, ferroelectricity and ferroelasticity are explored in graphene oxides and phosphorene oxides with a thickness of 1-2 atomic layers. Electronic structures and elastic properties of those 2D oxides are determined in searching for the phase transitions closely related with the multiferroic properties. Phenomenological models are established to explain the existence of multiferroic properties, which are believed to be caused by the coupling between electronic and structural ordering states in those 2D oxides.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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First-principles Calculations on the Multiferroic Properties of Two-dimensional Oxides
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High-throughput Investigation of the Electronic Properties of 2D and Bulk Materials in the MaterialsWeb Database
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