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Updated: Apr 29, 2026

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
First-principles calculations of magnetic states in pyrochlores using a source-free exchange and correlation
Zachary Hawkhead1, Theodore Louis Breeze1, Nikitas Gidopoulos1
1Department of Physics, Centre for Materials Physics, Durham University, Durham DH1 3LE, United Kingdom.
None:
We present a first-principles investigation of the spin-ice state in Dy2Ti2O7using a magnetic source-free exchange and correlation (xc) functional, implemented in theCastepelectronic-structure code. By comparing results from the conventional local spin-density approximation, we show that a spin-ice state in Dy2Ti2O7can be reliably obtained by removing the magnetic sources from the xc contributions to the potential, and we contrast this against the computed ground states of other frustrated pyrochlore magnets.
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