Hena Das

Electronic structure, phonons, and dielectric anomaly in ferromagnetic insulating double pervoskite La2NiMnO6.

Using first-principles density functional calculations, we study the electronic and magnetic properties of the ferromagnetic insulating double perovskite compound La2NiMnO6, which has been reported to exhibit an interesting magnetic field sensitive dielectric anomaly as a function of temperature. Our study reveals the existence of very soft infrared active phonons that couple strongly with spins at the Ni and Mn sites through modification of the superexchange interaction. We suggest that these modes are the origin for the observed dielectric anomaly in La2NiMnO6.

Atomically engineered ferroic layers yield a room-temperature magnetoelectric multiferroic

Materials that exhibit simultaneous order in their electric and magnetic ground states hold promise for use in next-generation memory devices in which electric fields control magnetism. Such materials are exceedingly rare, however, owing to competing requirements for displacive ferroelectricity and magnetism. Despite the recent identification of several new multiferroic materials and magnetoelectric coupling mechanisms, known single-phase multiferroics remain limited by antiferromagnetic or weak ferromagnetic alignments, by a lack of coupling between the order parameters, or by having properties that emerge only well below room temperature, precluding device applications. Here we present a methodology for constructing single-phase multiferroic materials in which ferroelectricity and strong magnetic ordering are coupled near room temperature. Starting with hexagonal LuFeO3—the geometric ferroelectric with the greatest known planar rumpling—we introduce individual monolayers of FeO during growth to construct formula-unit-thick syntactic layers of ferrimagnetic LuFe2O4 (refs 17, 18) within the LuFeO3 matrix, that is, (LuFeO3)m/(LuFe2O4)1 superlattices. The severe rumpling imposed by the neighbouring LuFeO3 drives the ferrimagnetic LuFe2O4 into a simultaneously ferroelectric state, while also reducing the LuFe2O4 spin frustration. This increases the magnetic transition temperature substantially—from 240 kelvin for LuFe2O4 (ref. 18) to 281 kelvin for (LuFeO3)9/(LuFe2O4)1. Moreover, the ferroelectric order couples to the ferrimagnetism, enabling direct electric-field control of magnetism at 200 kelvin. Our results demonstrate a design methodology for creating higher-temperature magnetoelectric multiferroics by exploiting a combination of geometric frustration, lattice distortions and epitaxial engineering.

Bulk magnetoelectricity in the hexagonal manganites and ferrites

Improper ferroelectricity (trimerization) in the hexagonal manganites RMnO3 leads to a network of coupled structural and magnetic vortices that induce domain wall magnetoelectricity and magnetization (M), neither of which, however, occurs in the bulk. Here we combine first-principles calculations, group-theoretic techniques and microscopic spin models to show how the trimerization not only induces a polarization (P) but also a bulk M and bulk magnetoelectric (ME) effect. This results in the existence of a bulk linear ME vortex structure or a bulk ME coupling such that if P reverses so does M. To measure the predicted ME vortex, we suggest RMnO3 under large magnetic field. We suggest a family of materials, the hexagonal RFeO3 ferrites, also display the predicted phenomena in their ground state.

Direct visualization of magnetoelectric domains

The coupling between the magnetic and electric dipoles in multiferroic and magnetoelectric materials holds promise for conceptually novel electronic devices. This calls for the development of local probes of the magnetoelectric response, which is strongly affected by defects in magnetic and ferroelectric ground states. For example, multiferroic hexagonal rare earth manganites exhibit a dense network of boundaries between six degenerate states of their crystal lattice, which are locked to both ferroelectric and magnetic domain walls. Here we present the application of a magnetoelectric force microscopy technique that combines magnetic force microscopy with in situ modulating high electric fields. This method allows us to image the magnetoelectric response of the domain patterns in hexagonal manganites directly. We find that this response changes sign at each structural domain wall, a result that is corroborated by symmetry analysis and phenomenological modelling, and provides compelling evidence for a lattice-mediated magnetoelectric coupling. The direct visualization of magnetoelectric domains at mesoscopic scales opens up explorations of emergent phenomena in multifunctional materials with multiple coupled orders.

Multistep approach to microscopic models for frustrated quantum magnets: the case of the natural mineral azurite.

The natural mineral azurite Cu(3)(CO(3))(2)(OH)(2) is a frustrated magnet displaying unusual and controversially discussed magnetic behavior. Motivated by the lack of a unified description for this system, we perform a theoretical study based on density functional theory as well as state-of-the-art numerical many-body calculations. We propose an effective generalized spin-1/2 diamond chain model which provides a consistent description of experiments: low-temperature magnetization, inelastic neutron scattering, nuclear magnetic resonance measurements, magnetic susceptibility as well as new specific heat measurements. With this study we demonstrate that the balanced combination of first principles with powerful many-body methods successfully describes the behavior of this frustrated material.

Moderate to large magneto-optical signals in high Tc double perovskites

Using first-principles density functional calculations, we have computed the optical and magneto-optical properties of the Cr-based double perovskite compounds, Sr2CrB′O6 with B′=W,Re,Os. Our computed magneto-optic spectra show substantially large Kerr rotations of about −2° to −2.5° for Sr2CrWO6 and Sr2CrReO6 and a moderately large Faraday rotation of about −0.25×106deg∕cm in insulating Sr2CrOsO6, indicating possible industrial applications. Our study should motivate experimental investigations in this yet to be explored area of Sr2CrB′O6 compounds.

Evidence of kinetic-energy-driven antiferromagnetism in double perovskites: A first-principles study of La-doped Sr2FeMoO6

Using first principles density functional calculations, together with exact diagonalization of Fe-Mo Hamiltonian constructed in a first principles Wannier function basis, we studied the electronic structure of La doped double perovskite compound Sr

The magnetoelectric effect in transition metal oxides: Insights and the rational design of new materials from first principles

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Size control of charge-orbital order in half-doped manganite La0.5Ca0.5MnO3.

FeMoO

RbFe2+Fe3+F6: Synthesis, structure, and characterization of a new charge-ordered magnetically frustrated pyrochlore-related mixed-metal fluoride

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