DFT data for "Colossal Magnetoresistance and Phonon Driven Dynamically Modified Exchange in Eu5Sn2As6"

Data for DFT calculations in "Colossal Magnetoresistance and Phonon Driven Dynamically Modified Exchange in Eu$_5$Sn$_2$As$_6$".

Specifically, these are calculations of band structure, density of states, and semiclassical transport of Eu$_5$Sn$_2$As$_6$ at different DFT+U U values, using the noncollinear magnetic configuration determined experimentally. The associated paper is available at https://arxiv.org/abs/2605.06649.

DFT calculations performed using VASP.

This research used resources of the National Energy Research Scientific Computing Center (NERSC), a Department of Energy User Facility using NERSC award BES-ERCAP 0037621.

License

If you use this data, please cite

Luke Pritchard Cairns, Kohtaro Yamakawa, Shengzhi Zhang, Youzhe Chen, Bernard Field, Rainer Reczek, Ryan P. Day, Joel E. Moore, Marcelo Jaime, Sinéad M. Griffin, Robert J. Birgeneau, and James G. Analytis, "Colossal Magnetoresistance and Phonon Driven Dynamically Modified Exchange in Eu5Sn2As6", arXiv:2605.06649 (2026).

Data and figures distributed under Creative Commons Attribution 4.0.

Code (.py and .sh) distributed under MIT License. Portions of the plotting scripts are Copyright 2017 Alex Ganose, distributed under MIT License.

File manifest

figures.tar - Directory of figure generation scripts and figures.

U0.tar, U3.tar, U5.tar, U7.tar, U10.tar - Directories of DFT+U data with U=0, 3, 5, 7, 10 eV respectively.

noF.tar - Directory of DFT data with pseudopotentials with f-electrons frozen in the core.

README - This top-level description.

LICENSE - CC-SA 4.0 license.

LICENSE_code - MIT license, for the code.