Relativistic LMTO method for systems of light elements

Abstract

This paper reviews the theoretical background of an approximate treatment of relativistic effects within the tight-binding (TB) linear muffin-tin orbital (LMTO) method for ab-initio electronic structure calculations of solids. The formalism employs two-component spinors and an orbital basis set of the scalar-relativistic approximation. The developed theory is applied to selected metallic systems and its results are compared to those of a fully relativistic TB-LMTO method.

Keywords:

• electronic structure calculations
• density functional theory
• relativistic effects
• spin-orbit interaction
• random alloys
• itinerant magnetism

Acknowledgements

The work of I.T. is a part of the research program MSM 0021620834 financed by the Ministry of Education of the Czech Republic; partial support by the Czech Science Foundation (202/06/0178) is acknowledged as well. The work of V.D. and J.K. was carried out within the project AVOZ 10100520 of the Academy of Sciences of the Czech Republic and with financial support from the Grant Agency of the Academy of Sciences of the Czech Republic (A100100616) and COST P19 (OC150).