Corresponding Orbitals in Periodic Frozen-Density Embedding: The Case of Alkaline-Earth Subnitrides
11:30 - 11:45
We present the adaptation of Neese’s “corresponding orbital” formalism1 to our recently developed periodic frozen-density embedding technique in LOBSTER2, making the “cor-responding orbital” analysis available to the solid-state community for the first time3. The analysis is showcased on Ba2N, a representative of the layered Ae2N alkaline-earth sub-nitride structures. While the overall crystal structure is stabilized by covalent Ba-6s–N-2p bonds including a few antibonding levels below F, the “corresponding orbital” analysis identifies unpaired electrons populating bonding Ba–Ba orbitals within the layers as well as antibonding orbitals between layers, alluding to the electride character of this structure and giving insight into the whereabouts of the unpaired electron.
