• S Ezhov

Articles written in Bulletin of Materials Science

• Third-generation muffin–tin orbitals

By the example of $sp^3$-bonded semiconductors, we illustrate what 3rd-generation muffin–tin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: $sp^3d^{10}, sp^3$, and bond orbitals. For isolated bands, it is possible to generate Wannier functions a priori. Also for bands, which overlap other bands, Wannier-like MTOs can be generated a priori. Hence, MTOs have a unique capability for providing chemical understanding.

• # Bulletin of Materials Science

Volume 43, 2020
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019