Abstract
ABO3 perovskites host a huge range of symmetry lowering structural distortions, each of which can tune, or even switch on or off, different functional properties due to the strong coupling between the lattice, spin and charge degrees of freedom in these materials. The sheer number of different meta-stable structures present in perovskites creates a challenge for materials design via theory and simulation. Here, we tackle this issue using a first principles structure searching method on a prototypical half-metallic perovskite, La0.7Sr0.3MnO3, to predict how epitaxial strain can engineer structural and magnetic properties. We reveal a rich structural phase diagram through strain engineering in which the octahedral tilt pattern, and hence the crystal symmetry, is altered from the bulk. We show how the low-symmetry of the various phases in turn induces new structural modes, an increase in the magnetic anisotropy energy, and weak antiferromagnetic spin-canting.
Highlights
It is well known that the interactions between electrons and the lattice are critical in understanding materials’ properties such as ferroelectricity, superconductivity and charge ordering
For thin films, substrateinduced epitaxial strain has been extensively explored in the last few decades, and significant advances have been achieved in the optimization of the growth conditions to obtain LSMO thin films of superb quality, with atomically smooth surface morphology, homogeneous chemical composition, avoiding surface segregation and control on termination [4, 5]
As opposed to simulating a small finite set of known structures, these unbiased calculations have predicted new structural phases that can be induced via epitaxial strain engineering
Summary
Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. Keywords: strain engineering, magnetic anisotropy, perovskites, manganites, symmetry breaking
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