Muffin Tin Orbitals of Arbitrary Order

0 Muffin Tin Orbitals of Arbitrary Order

We have derived orbital basis sets from scattering theory. They are expressed as polynomial approximations to the energy dependence of a set of partial waves, in quantized form. The corresponding matrices, as well as the Hamiltonian and overlap matrices, are specified by the values on the energy mesh of the screened resolvent and its first energy derivative. These orbitals are a generalization ...

Third-generation muffin-tin orbitals

By the example of sp-bonded semiconductors, we illustrate what 3rd-generation muffintin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: spd, sp, and bond orbitals. For isolated bands, it is possible to generate Wannier functions a priori. Also for bands, which overlap other bands, Wannierlike MTOs can be generated a priori. Hence, MTOs have a u...

Self-consistent linear-muffin-tin-orbitals coherent-potential technique for bulk and surface calculations: Cu-Ni, Ag-Pd, and Au-Pt random alloys.

A First Principles Study of Cu Clusters

In this communication we study the equilibrium shapes and energetics of Cu clusters of various sizes upto 20 atoms using the Full-Potential Tight Binding Muffin-tin Orbitals Molecular Dynamics. We compare our results with earlier works by physicists and chemists using different methodologies.

M ay 2 00 0 Application of the Exact Muffin - Tin Orbitals Theory : the Spherical Cell Approximation

We present a self-consistent electronic structure calculation method based on the Exact Muffin-Tin Orbitals (EMTO) Theory developed by The EMTO Theory can be considered as an improved screened KKR (Korringa-Kohn-Rostoker) method which is able to treat large overlapping potential spheres. Within the present implementation of the EMTO Theory the one electron equations are solved exactly using the...