Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings.

ABSTRACT: Transition metal silicides are promising materials for improved electronic devices, and this motivates achieving a better understanding of transition metal bonds to silicon. Here we model the ground and excited state bond dissociations of VSi, NbSi, and TaSi using a complete active space (CAS) wave function and a separated-pair (SP) wave function combined with two post-self-consistent field techniques: complete active space with perturbation theory at second order and multiconfiguration pair-density functional theory. The SP approximation is a multiconfiguration self-consistent field method with a selection of configurations based on generalized valence bond theory without the perfect pairing approximation. For both CAS and SP, the active-space composition corresponds to the nominal correl

SUBMITTER: Oakley MS 

PROVIDER: S-EPMC8152470 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature