Multiple-scattering theory beyond the muffin-tin approximation

نویسندگان

چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Multiple-scattering theory beyond the Muffin-Tin approximation

Multiple-Scattering Theory Beyond The MutTm-Tin Approximation J. Molenaar Mathematics Consulting Department Katholieke Universiteit Toernooiveld 6525 ED Nijmegen We present a new derivation of multiple-scattering theory as applied in solid state physics. The present approach is a generalization of the well-known Korringa, Kohn and Rostoker (KKR) formalism and holds also in the case of overlappi...

متن کامل

The Overlapping Muffin-Tin Approximation

We present the formalism and demonstrate the use of the overlapping muffin-tin approximation. This fits a full potential to a superposition of spherically symmetric short-ranged potential wells plus a constant. For one-electron potentials of this form, the standard multiple-scattering methods can solve Schrödingers’ equation correctly to 1st order in the potential overlap. Choosing an augmented...

متن کامل

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...

متن کامل

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...

متن کامل

Muffin-tin potentials in EXAFS analysis.

Muffin-tin potentials are the standard tool for calculating the potential surface of a cluster of atoms for use in the analysis of extended X-ray absorption fine-structure (EXAFS) data. The set of Cartesian coordinates used to define the positions of atoms in the cluster and to calculate the muffin-tin potentials is commonly also used to enumerate the scattering paths used in the EXAFS data ana...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Journal of Physics C: Solid State Physics

سال: 1988

ISSN: 0022-3719

DOI: 10.1088/0022-3719/21/8/019