Linear muffin‐tin‐orbital calculation of surface electronic structure: Application to ruthenium

Abstract

We have implemented the linearized muffin‐tin‐obital (FLMTO) technique for films. This is based on a variational principle using energy‐independent basis functions, and leads to an ordinary secular determinant involving Hamiltonian and Overlap matrix elements. The FLMTO technique calls for relatively more analytical work initially than competing methods, but has advantages in physical insight and economy of computer memory and time. Our initial application is to the electronic structure of 〈0001〉 ruthenium surfaces.