2,118 research outputs found
Application of the Exact Muffin-Tin Orbitals Theory: the Spherical Cell Approximation
We present a self-consistent electronic structure calculation method based on
the {\it Exact Muffin-Tin Orbitals} (EMTO) Theory developed by O. K. Andersen,
O. Jepsen and G. Krier (in {\it Lectures on Methods of Electronic Structure
Calculations}, Ed. by V. Kumar, O.K. Andersen, A. Mookerjee, Word Scientific,
1994 pp. 63-124) and O. K. Andersen, C. Arcangeli, R. W. Tank, T.
Saha-Dasgupta, G. Krier, O. Jepsen, and I. Dasgupta, (in {\it Mat. Res. Soc.
Symp. Proc.} {\bf 491}, 1998 pp. 3-34). The EMTO Theory can be considered as an
{\it 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 Green's
function formalism, and the Poisson's equation is solved within the {\it
Spherical Cell Approximation} (SCA). To demonstrate the accuracy of the
SCA-EMTO method test calculations have been carried out.Comment: 20 pages, 10 figure
- …