The main aim of this tutorial is to calculate some materials properties including lattices constants, band structure, density of state, and optical properties, using the codes based on the Density Functional Theory (DFT).
Many codes have been used to calculate the electronic density. For example the Wien2k code, KKR-CPA,VASP …
The KKR-CPA is a first-principles theory of the electronic structure in which electronic structure problem is solved using multiple scattering theory Green’s function methods and the effects of disorder on the electronic structure are treated using the CPA. After an introduction into the KKR–Green function method, we present for some solids :
– The interface of KKR-CPA
-The Input for the AKAI-KKR program specx
– the necessary parameters to calculate:
1) the relaxed lattice constant.
2)the bandstructure.
3)optical proprieties.
Documents and useful links:
To the success of this Tutorial, please see:
– The source (machikaneyamma code) which should be installed under Linux;
– Important links that concern the general formalism and guide kkr cpa code;
– The link to install the software construction of input.File
– http://kkr.issp.u-tokyo.ac.jp
– http://kkr.issp.u-tokyo.ac.jp/bbs
– http://kkr.issp.u-tokyo.ac.jp/document
Trainer
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Prof. EL Mehdi Salmani Faculty of Science, Mohammed V University, Rabat, Morocco. |