GdWN_3 is a Nitride Perovskite
arxiv(2024)
摘要
Nitride perovskites ABN_3 are an emerging and highly under-explored class
of materials that are of interest due to their intriguing calculated
ferroelectric, optoelectronic, and other functional properties. Incorporating
novel A-site cations is one strategy to tune and expand such properties; for
example, Gd^3+ is compelling due to its large magnetic moment, potentially
leading to multiferroic behavior. However, the theoretically predicted ground
state of GdWN_3 is a non-perovskite monoclinic structure. Here, we
experimentally show that GdWN_3 crystallizes in a perovskite structure.
High-throughput combinatorial sputtering with activated nitrogen is employed to
synthesize thin films of Gd_1-xW_xN_3-y with low oxygen content
within the bulk of the films. Ex-situ annealing crystallizes a polycrystalline
perovskite phase in a narrow composition window near x=1. LeBail fits of
synchrotron grazing incidence wide angle X-ray scattering data are consistent
with a perovskite ground-state structure. New density functional theory
calculations that included antiferromagnetic configurations confirm that the
ground-state structure of GdWN_3 is a distorted Pnma perovskite with
antiferromagnetic ordering, in contrast to prior predictions. Initial property
measurements find that GdWN_3 is paramagnetic down to T=2 K with
antiferromagnetic correlations and that the absorption onset depends on cation
stoichiometry. This work provides an important stepping stone towards the rapid
expansion of the emerging family of nitride perovskites and towards our
understanding of their potential multiferroic properties.
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