Work

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

Year: 2026

Type: article

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 (xc) 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 xc contributions to the potential, and we contrast this against the computed ground states of other frustrated pyrochlore magnets.

Source: Journal of Physics Condensed Matter

DOI: 10.1088/1361-648x/ae6542

Authors: Z Hawkhead, T L Breeze, N Gidopoulos, S J Blundell, S J Clark, T Lancaster

Institutions: Durham University, University of Oxford

Language: English

Topic: Advanced Condensed Matter Physics

Subfield: Condensed Matter Physics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,325

Funder: Engineering and Physical Sciences Research Council