Ab-initio Electronic Structure Theory and its application to solids


The main aim of the Simulation workshop session is to calculate some materials properties including lattices constants, band structure, and density of state, optical properties ….
These properties depend on the total electronic wave function which may be calculated using Schrodinger equation or depend on the total electronic density which may be calculated using the Density Functional Theory (DFT).
Many codes have been used to calculate the electronic density. For example the Wien2k code is based on the Kohn-Sham formalism of the density functional theory using Full- Potential Linearized Augmented Plane Wave method (FP-LAPW).KKR-CPA,VASP …
The KKR-CPA first-principles theory:
The KKR-CPA is a first-principles theory of the electronic structure of random solid solution alloys 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. The CPA can be viewed as a mean field theory that provides the best single-site theory of the effects of disorder on the electronic structure. The KKR-CPA allows direct calculation of the configurationally averaged properties of the alloy—configurationally averaged DOS, charge density and Bloch spectral function (BSF). We review some recent conceptual improvements of the Korringa–Kohn– Rostoker (KKR) Green function method for electronic structure calculations. After an introduction into the KKR–Green function method we present an extension of this method into an accurate full-potential scheme, which allows calculation of forces and lattice relaxations.

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2 x an hour and a half: From 6:30 pm on December 04-05, 2017.


Session 1:

(1,5 Hours, from 6:30 pm on December 04, 2017).
I. Basic Density Functional Theory (DFT)
– The Fundamentals ofDensity Functional Theory.
– The Hohenberg–Kohn theorems and equations.
– The Kohn-Sham method.
– Usual approximations in DFT.

II. First-principles theory
– Ab-initio calculations.
– Electronic structure calculations.
– Band structure calculationsand the electronic density of states (DOS).

III. DFT simulation codes.
– Akkai-Kkr, Wien2k, Quantum-Espresso, and VASP codes.
– The Coherent Potential Approximation (CPA),Akkai-Kkr code.
– Installing under Linux and running the Akai-Kkr program.
– Input file for KKR-CPA: necessary parameters.
– Graphical user interface:x band.

Session 2:

(1,5 Hours, from 6:30 pm on December 05, 2017).

  • Application of Ab initio calculation on compound.
    • Al, Mn … doped ZnO; Transparent Conductive Oxide
    • Band-gap engineering of SnO2: controlling the band structure and optoelectronic properties of few-layer SnO2 via strain engineering
  • Other practical examples using Wien2K, KKR-CPA or Quantum Espresso:
    • Chalcogenide Perovskites; BaZrS3 for photovoltaic applications
    • Alloying Chalcogenide Perovskites for Optimized Photovoltaic Application: BaZr1−xTixS3
    • Organic/inorganic hybrid perovskite CH3NH3PbI3 to improve the solar-conversion efficiency of dye-sensitized solar cells
    • Phosphorene as a promising anode material for different rechargeable Batteries
    • Hydrogen storage in doubly substituted Mg based hydrides Mg5MH12 (M = B, Li) and Mg4BLiH12


All interested in materials and their application to different fields ( spintronic, Photovoltaic, Magnetic refrigeration,…)

Prerequisite Knowledge of Audience

Proficiency in Computer programing and Materials Science.

Number of participants

20 participants.


Prof. Elmehdi Salmani
Laboratoire de Matière Condensée et Sciences Interdisciplinaires (LaMCScI),
Mohammed V University, Faculty of Science
Rabat, Morocco