Journal article

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

Abstract:: We present a first-principles investigation of the spin-ice state in Dy2Ti2O7 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 Dy2Ti2O7 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.

Publication status:: Published

Peer review status:: Peer reviewed

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APA Style

Hawkhead, Z., Breeze, T. L., Gidopoulos, N., Blundell, S. J., Clark, S. J., & Lancaster, T. (2026). First-principles calculations of magnetic states in pyrochlores using a source-free exchange and correlation functional. Journal of Physics: Condensed Matter, 38(19), 195501.

MLA Style

Hawkhead, Z, et al. “First-Principles Calculations of Magnetic States in Pyrochlores Using a Source-Free Exchange and Correlation Functional.” Journal of Physics: Condensed Matter, vol. 38, no. 19, 2026, p. 195501.

Chicago Style

Hawkhead, Z, TL Breeze, N Gidopoulos, SJ Blundell, SJ Clark, and T Lancaster. 2026. “First-Principles Calculations of Magnetic States in Pyrochlores Using a Source-Free Exchange and Correlation Functional.” Journal of Physics: Condensed Matter 38 (19): 195501.
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Files:: Hawkhead_et_al_2026_First-principles_calculations_of.pdf

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Publisher copy:: 10.1088/1361-648x/ae6542

Authors

+ Hawkhead, Z More by this author

Role:: Author
ORCID:: 0000-0001-6263-5237

+ Breeze, TL More by this author

Role:: Author
ORCID:: 0009-0004-1939-2398

+ Gidopoulos, N More by this author

Role:: Author
ORCID:: 0000-0002-0084-3548

+ Blundell, SJ More by this author

Institution:: University of Oxford
Role:: Author
ORCID:: 0000-0002-3426-0834

+ Clark, SJ More by this author

Role:: Author

More authors...

+ Engineering and Physical Sciences Research Council More from this funder

Funder identifier:: https://ror.org/0439y7842
Grant:: (EP/P022782/1

Publisher:: IOP Publishing
Journal:: Journal of Physics: Condensed Matter More from this journal
Volume:: 38
Issue:: 19
Pages:: 195501
Article number:: 195501
Publication date:: 2026-05-12
Acceptance date:: 2026-04-27
DOI:: 10.1088/1361-648x/ae6542
EISSN:: 1361-648X
ISSN:: 0953-8984

Language:: English
Keywords:: density functional theory

spin-ices

non-collinear magnetism
Source identifiers:: 4035108
Deposit date:: 2026-05-12
ARK identifier:: ark:/29072/ora_1bb8d03de694448db16b5a3bfbeb4b62

Terms of use

Copyright date:: 2026

Licence:: CC Attribution (CC BY)

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