\textit{Ab initio} calculations of photocurrent in solids based on Wannier function

• DOI: 10.48550/arxiv.2403.01406
• Publication Date: 2024-03-03
• Authors: Junqing Xu; Hai-Xiao Xiao
• Keywords: Wannier function; Photocurrent

We present a general \textit{ab initio} method based on Wannier function for simulating the photocurrent in solids. The is widely applicable to charge/spin DC and AC at any perturbation levels both semiconductors metals linearly circularly polarized light. This because theoretically complete (within relaxation time approximation), that say, it includes all intra-band, inter-band their cross terms. Specifically second-order photocurrent, of following contributions - shift current, (magnetic) injection Berry curvature dipole, gyration current Fermi surface ones, instead only part them as most previous methods. It also free from degeneracy issue, i.e., arbitrary band structures with numbers degenerate bands. apply various metals, including GaAs, graphene-hBN heterostructure, monolayer WS$_{2}$, 2D ferroelectric material GeS, bilayer anti-ferromagnetic MnBi$_{2}$Te$_{4}$ topological Weyl semimetal RhSi simulate charge and/or spin, photocurrent. Our theoretical results are good agreement works. provides universal computational tool reliable accurate predictions abundant weak-field phenomena disparate materials.