First-principles calculations of magnetic states in pyrochlores using a source-corrected exchange and correlation functional

TL;DR

This study uses a source-corrected exchange-correlation functional in first-principles calculations to accurately model the spin-ice state in Dy$_2$Ti$_2$O$_7$, improving understanding of magnetic frustration in pyrochlores.

Contribution

It introduces a source-free exchange-correlation functional approach for first-principles calculations of magnetic states in pyrochlores.

Findings

Reliable prediction of the spin-ice state in Dy$_2$Ti$_2$O$_7$

Comparison shows improved results over conventional methods

Contrasts with other frustrated pyrochlore magnets

Abstract

We present a first-principles investigation of the spin-ice state in Dy$_2$Ti$_2$O$_7$ using a magnetic source-free exchange and correlation functional, implemented in the Castep electronic-structure code. By comparing results from the conventional local spin-density approximation, we show that a spin-ice state in Dy$_2$Ti$_2$O$_7$ can be reliably obtained by removing the magnetic sources from the exchange and correlation contributions to the potential, and we contrast this against the computed ground states of other frustrated pyrochlore magnets.