“…With these Hubbard-U parameters, we obtained an equilibrium lattice parameter for cubic BSO, a = 4.118 Å (SNO: 4.044 Å), comparable to our DFT relaxed lattice parameter of 4.178 Å (SNO: 4.061 Å), and in excellent agreement with the experiment, 4.115 Å (SNO: 4.020 Å). The BSO band gap increases from 0.4 eV (DFT) to 3.6 eV (ACBN0), closer to the experimental band gap of 3.1 eV, while SNO remains non-magnetic metal, consistent with previous theory and experiment . We built different (BSO) N /(SNO) M heterostructures ( N , M refer to the number of cubic unit cells in each stack): (BSO)4/(SNO)2, (BSO)4/(SNO)4, (BSO)6/(SNO)6, (BSO)7/(SNO)7, and (BSO)8/(SNO)8.…”