Privacy & Legal Notice |
|||
Figure 1.
The total energy (in meV per formula unit) of orthorhombic
CaSiO3 perovskite as a function of volume (in A3)
and degree of octahedral tilt (dimensionless). At each volume the
energies are given relative to the energy of the ideal cubic
perovskite phase (degree of tilt =0). After B. Magyari-Köpe,
L. Vitos, G. Grimvall, B, Johansson, and J. Kollar, Phys. Rev. B
65, 193107 (2002),
| |||
Exact Muffin-Tin Orbitals (EMTO) MethodAlex Landa Collaborators: L. Vitos and A. Ruban (KTH, Stockholm) The Exact Muffin-Tin Orbitals (EMTO) method is an improved screened Korringa-Kohn-Rostoker (KKR) approach that allows exact calculation of the one-electron Kohn-Sham states, and consequently the one-electron total energy, for optimized overlapping muffin-tin (MT) potentials by using a Green's function formalism. Within the framework of the EMTO method, in contrast to the usual muffin-tin based KKR methods that assume no-overlapping MT potentials, large, overlapping potential spheres can be used for an accurate representation of the exact one-electron potential. The EMTO formalism allows keeping the simplicity and efficiency of traditional MT methods and, at the same time, avoids the negative effects of the shape approximations employed for the potential and density. Therefore, the EMTO theory provides an ideal ground for the development of an accurate and efficient full charge density based method for pure elements, compounds and random alloys. The EMTO Theory was developed by O. K. Andersen (MPI, Stuttgart) [1]. L. Vitos implemented the theory within the spherical cell approximation [2] and combined it with the Full Charge Density technique [3] and the Coherent Potential Approximation (CPA) [4]. Today the EMTO-CPA method opens unique possibilities in the field of computational alloy theory. There is an impressive list of applications, which were not accessible by former CPA related techniques, but they are amenable to the EMTO-CPA method: e.g. the structural stability and elastic properties of random alloys of arbitrary composition, the effect of alloying elements on elastic stiffnesses, on stacking fault energies, or on structural parameters, etc. | |||
| |||
|
|||
Metals & Alloys | Condensed Matter Physics | Physics & Adv. Tech. | LLNL |
|||
Maintained by Robert E. Rudd -- Last updated on 19 April 2004. |