Abstract
From linear muffin-tin-orbital calculations using suitable basis sets we derive, from first principles, bonding characteristics for group-IV elements. Particular attention is paid to lead, for which the importance of relativistic effects in determining the most stable structure is examined. The mass-velocity shift of the state is so large that the hybridization in a hypothetical diamond structure is too weak to allow the formation of sufficiently strong bonding. Omission of relativistic effects would make the diamond structure of Pb more stable than the observed (fcc).
- Received 28 July 1986
DOI:https://doi.org/10.1103/PhysRevB.34.5977
©1986 American Physical Society