Presentation Title

Screening for Multiferroics Using the CCDC

Faculty Mentor

kimberley cousins

Start Date

23-11-2019 8:00 AM

End Date

23-11-2019 8:45 AM

Location

257

Session

poster 1

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

Multiferroics materials exhibit both primary ferroic properties: ferromagnetism and ferroelectricity. Thus, materials with these properties have a spontaneous magnetic or electric polarization that can be switched by applying a magnetic or electric field, respectively. Multiferroics are of high interest because of their unusual physical properties and their potential for technological applications such as sensors, data storage devices, photo-voltaic technologies, random access multi-state memories, among others. Additionally, organic multiferroics are lead-free, which makes them desired to replace current inorganic multiferroics due to increasing environmental issues.

It is known that for a material to be multiferroic it must be non-centrosymmetric. It is also known that magnetic interactions through π-π stacking occurs in crystal structures that have magnetic metals attached to unsaturated linkers. The method used in this study investigated the Cambridge Structural Database (CSD)to look for crystals that fulfilled the conditions mentioned above. Individual potential candidates were further analyzed by calculating ionic and electronic dipole moments and obtaining delta polarization values using plane-wave density functional theory. All of the systems uncovered were similar, composed of tetracyanonickelate and pyridine rings, but differed in the halogen substituent of the ring and the transition metal in between the rings: either iron, cobalt, manganese, or nickel.

Of the seven systems originally tested, five had large delta polarization values when compared to other known organo-ferroelectrics. Polarization results could not be obtained for the remaining two systems. There are five additional candidates with similar structures to be investigated in future studies, in order to uncover the role of transition metal – halogen coupling on the final polarization of a crystal.

keywords: multiferroics, ferroelectrics, ferromagnetics, material science, advanced functional materials, polarization, CCDC.

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Nov 23rd, 8:00 AM Nov 23rd, 8:45 AM

Screening for Multiferroics Using the CCDC

257

Multiferroics materials exhibit both primary ferroic properties: ferromagnetism and ferroelectricity. Thus, materials with these properties have a spontaneous magnetic or electric polarization that can be switched by applying a magnetic or electric field, respectively. Multiferroics are of high interest because of their unusual physical properties and their potential for technological applications such as sensors, data storage devices, photo-voltaic technologies, random access multi-state memories, among others. Additionally, organic multiferroics are lead-free, which makes them desired to replace current inorganic multiferroics due to increasing environmental issues.

It is known that for a material to be multiferroic it must be non-centrosymmetric. It is also known that magnetic interactions through π-π stacking occurs in crystal structures that have magnetic metals attached to unsaturated linkers. The method used in this study investigated the Cambridge Structural Database (CSD)to look for crystals that fulfilled the conditions mentioned above. Individual potential candidates were further analyzed by calculating ionic and electronic dipole moments and obtaining delta polarization values using plane-wave density functional theory. All of the systems uncovered were similar, composed of tetracyanonickelate and pyridine rings, but differed in the halogen substituent of the ring and the transition metal in between the rings: either iron, cobalt, manganese, or nickel.

Of the seven systems originally tested, five had large delta polarization values when compared to other known organo-ferroelectrics. Polarization results could not be obtained for the remaining two systems. There are five additional candidates with similar structures to be investigated in future studies, in order to uncover the role of transition metal – halogen coupling on the final polarization of a crystal.

keywords: multiferroics, ferroelectrics, ferromagnetics, material science, advanced functional materials, polarization, CCDC.