Speaker
Description
We develop a real-space first-principles method based on density functional theory to investigate orbitronic phenomena in complex materials. Using the Real-Space Linear Muffin-Tin Orbital method within the Atomic Sphere Approximation (RS-LMTO-ASA) combined with a Chebyshev polynomial expansion of the Green's functions, we compute orbital (spin) Hall transport and orbital (spin) accumulation directly in real space. The approach scales linearly with system size and naturally incorporates disorder, finite-size effects, and interface roughness. We apply the method to a wide range of transition-metal systems, including bulk orbital and spin Hall conductivities, layer-resolved accumulations in finite slabs, and FM/TM bilayers. Our results capture both nonmagnetic and magnetic cases, demonstrating how surface and interfacial electronic structure, as well as broken time-reversal symmetry, modify the relation between bulk conductivities and local accumulations. Our methodology provides a scalable and flexible framework for realistic simulations of orbital transport phenomena in complex heterostructures.
