Topological Hall Effect of Skyrmions from first Principles

We formulate a first-principles approach for calculating the topological Hall effect (THE) in magnets with noncollinear nanoscale spin textures. We employ a modeling method to determine the effective magnetic field induced by the spin texture, thereby circumventing the computational challenges associated with superlattice calculations. Based on these results, we construct a Wannier tight-binding Hamiltonian to characterize the electronic states and calculate the Hall conductivity. Applying this approach to the skyrmion material <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline"><a:mrow><a:msub><a:mrow><a:mi>Gd</a:mi></a:mrow><a:mn>2</a:mn></a:msub><a:msub><a:mrow><a:mi>PdSi</a:mi></a:mrow><a:mn>3</a:mn></a:msub></a:mrow></a:math> shows good agreement with experimental data. Our analysis in momentum space further reveals that the dominant contribution to the THE arises from the crossing points between the folded bands along high-symmetry lines in the Brillouin zone. This work advances numerical techniques for simulating a general magnetic system, exemplified by but not restricted to skyrmion lattice, and its result offering insights into the complex interplay between spin textures and electronic transport.