Ab initio tight-binding Models for Mono- and Bilayer Hexagonal Boron Nitride (h-BN)

Srivani Javvaji, Fengping Li, Jeil Jung

Hexagonal boron nitride ($h$-BN) exhibits dominant $\pi$-bands near the Fermi level, similar to graphene. However, unlike graphene, where tight-binding (TB) models accurately rep…