First principles investigation of electronic and magnetic properties of Co and Ni doped Fe5GeTe2.

The layered van der Waals itinerant room-temperature ferromagnet Fe5GeTe2 is an attractive material for spintronic applications with tunable electronic and magnetic properties via transition metal and vacancy doping. Specific doping concentrations are reported to alter the structural and stacking behavior within the layered compound [1] which drives a transition to a polar structure with distinct electronic and magnetic properties in turn, including the stabilization of a zero-field neel-type skyrmion lattice state [2]. Here we perform ab-initio density functional theory calculations across a myriad of structural phases with various Ni and Co doping ratios to elucidate the relationship between atomic geometry, electronic band structure, and magnetic order. We discuss our results in the context of an array of experimental measurements, including recent angle-resolved photoemission data.

References:

[1] May et al., Phys. Rev. Mat. 4, 074008 (2020)

[2] Zhang et al., (in review), (2021) arXiv:2106.00833