Generic Approach\nto Intrinsic Magnetic Second-Order\nTopological Insulators via Inverted <i>p</i>–<i>d</i> Orbitals

The\nintegration of intrinsically magnetic and topologically\nnontrivial\ntwo-dimensional materials holds tantalizing prospects for exotic\nquantum anomalous Hall insulators and magnetic second-order topological\ninsulators (SOTIs). Compared with their well-studied nonmagnetic counterparts,\nthe pursuit of intrinsic magnetic SOTIs remains limited. In this work,\nwe address this gap by focusing on <i>p</i>–<i>d</i> orbitals inversion, a fundamental but often overlooked\nphenomena in the construction of topological materials. We begin by\ndeveloping a theoretical framework to elucidate <i>p</i>–<i>d</i> orbital inversion through a combined density-functional\ntheory calculation and Wannier downfolding. Subsequently we showcase\nthe generality of this concept in realizing ferromagnetism SOTIs by\nidentifying two real materials with distinct lattices: 1<i>T</i>-VS<sub>2</sub> monolayer in a hexagonal lattice and CrAs monolayer\nin a square lattice. We further compare it with other mechanisms requiring\nspin–orbit coupling and explore the similarities to topological\nKondo insulators. Our findings establish a generic pathway toward\nintrinsic magnetic SOTIs.