Strain <i>vs.</i> charge mediated magnetoelectric coupling across the magnetic oxide/ferroelectric interfaces

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Abstract

We utilize polarized neutron reflectometry (PNR) in consort with ab initio based density functional theory (DFT) calculations to study magnetoelectric coupling at the interface of a ferroelectric PbZr _0.2Ti _0.8O ₃ (PZT) and magnetic La _0.67Sr _0.33MnO ₃ (LSMO) heterostructure grown on a Nb-doped SrTiO ₃ (001) substrate. Functional device working conditions are mimicked by gating the heterostructure with a Pt top electrode to apply an external electric field, which alters the magnitude and switches the direction of the ferroelectric (FE) polarization, across the PZT layer. PNR results show that the gated PZT/LSMO exhibits interfacial magnetic phase modulation attributed to ferromagnetic (FM) to A-antiferromagnetic (A-AF) phase transitions resulting from hole accumulation. When the net FE polarization points towards the interface (positive), the interface doesn't undergo a magnetic phase transition and retains its global FM ordered state. In addition to changes in the interfacial magnetic ordering, the global magnetization of LSMO increases while switching the polarization from positive to negative and decreases vice versa. DFT calculations indicate that this enhanced magnetization also correlates with an out of plane tensile strain, whereas the suppressed magnetization for positive polarization is attributed to out of plane compressive strain. These calculations also show the coexistence of FM and A-AF phases at zero out of plane strain. Charge modulations throughout the LSMO layer appear to be unaffected by strain, suggesting that these charge mediated effects do not significantly change the global magnetization. Our PNR results and DFT calculations are in consort to verify that the interfacial magnetic modulations are due to co-action of strain and charge mediated effects with the strain and charge effects dominant at different length scale.

Abstract

We utilize polarized neutron reflectometry in consort with ab initio based density functional theory calculations to study interface magnetoelectric coupling across a ferroelectric PbZr _0.2Ti _0.8O ₃ and magnetic La _0.67Sr _0.33MnO ₃ heterostructure.

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

Paolo Giannozzi, Stefano Baroni, Nicola Bonini … (2010)

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.