Regensburg 2013 – wissenschaftliches Programm
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KR: Fachgruppe Kristallographie
KR 2: Multiferroics 2 (MA jointly with DF, DS, KR, TT)
KR 2.7: Vortrag
Montag, 11. März 2013, 16:45–17:00, H3
Hybrid improper ferroelectricity in a Multiferroic and Magnetoelectric Metal- Organic Framework — •Alessandro Stroppa1, Paolo Barone1, Prashant Jain2, Manuel Perez-Mato3, and Silvia Picozzi1 — 1CNR-SPIN Via Vetoio, 67100, L'Aquila (Italy) — 2Los Alamos National Lab, 30 Bikini Atoll Rd Los Alamos, NM 87545-0001 (505) 664-5265 — 3Departamento de Fisica de la Materia Condensada, Facultad de Ciencia y Tecnologia, UPV/EHU, Bilbao (Spain)
Metal-organic frameworks (MOFs) show increasing promise as candidates for various applications. Of particular interest are MOFs with the perovskite topology showing hydrogen bonding-related multiferroic phenomena. By using state-of-the-art-ab-initio calculations, we show that in [C(NH2)3]Cr(HCOO)3 MOF, interaction between the cooperative antiferro-distortive Jahn-Teller distortions and the C(NH2)3 cations breaks the inversion symmetry through hydrogen-bonding and induces a ferroelectric polarization. Interestingly, the polar behavior arises due to a trilinear coupling between two unstable modes, namely a Jahn-Teller and a tilting mode, and one stable polar mode. Therefore, this compound represents the first example of hybrid improper ferroelectric in the family of metal-organic compounds. Since rotational modes in perovskite-inorganic compounds usually freeze-in at elevated temperatures (300 K), the trilinear coupling in MOF compounds may provide an interesting route to realize room temperature multiferroic. Last but not least, we show that switching of polarization direction implies the reversal of a large weak ferromagnetic component.