Computational Materials Physics

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the creation of materials from thought
the ab initio way  
solids as quantum systems
so what’s the problem?
advantages
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hardware
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density functional theory 
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a DFT teaser
functions and functionals
the Schrödinger equation
the Born-Oppenheimer approximation
(post-)Hartree-Fock method(s)
the external potential
the electron density
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first Hohenberg-Kohn theorem
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Kohn-Sham equations
XC-functional
correlation
Hartree-Fock versus DFT
numerical solution methods
for later use
(optional) basis sets in more depth
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crystallography
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CIF files and how to find them
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geometry optimization
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hands-on task
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bulk modulus and pressure
step 2: cell shape
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introduction to forces
classical forces
quantum forces
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full optimization
phase diagrams
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electronic structure
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reciprocal space
plane waves and the reciprocal lattice
quantum numbers
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quantum numbers for a crystal
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chemical bonding
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chemical bonding in textbooks
cohesive energy problem
chemical bonding from DFT
an old puzzle
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elasticity
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elastic constants: definition
computing elastic constants
applications of elastic constants
a hard example ;-)
a database of elastic constants
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supercells and surfaces
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concept and uses
surface properties
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precision and accuracy
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P&A lecture
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magnetism
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spin magnetism
orbital magnetism
long-range magnetic order
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phonons and temperature
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the basics of phonons
the Phonopy code : a guided example
phonons by QE + visualizer
soft modes and phase transitions
band gaps
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which gap?
gap predictions
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setting the stage – prepare your environment
setting the stage – HPC info (Flanders only)
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density functional theory 1 – a basic calculation
density functional theory 2 – basis set size and k-mesh
density functional theory 2 – convergence testing
crystallography – crystal viewers
crystallography – from cif to DFT input
geometry optimization – geometry: towards the ground state
geometry optimization – geometry: E(V) and EOS
electronic structure – band structure and DOS
chemical bonding – charge density difference plots
elasticity – elasticity
supercells and surfaces – creating supercells
supercells and surfaces – work function
magnetism
a frozen phonon calculation
project
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applications of elastic constants

Computational Materials Physics elasticity applications of elastic constants

Once you know the stress-strain relationship, several other engineering properties of a crystal are readily available too. In this video, you meet some of them:

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Mandatory task

The video mentions the experimental values for the elastic constants of fcc-Cu. Verify that the Born stability conditions are valid for this material. In case you meet problems, please report them in the forum underneath. If you can answer the questions raised by your fellow students, please do so.

Optional task

Use DFT to calculate the elastic constants of nonmagnetic bcc-Fe (δ-Fe). Examine whether the Born stability conditions are fulfilled (the result might not be what you expect – feel free to speculate about how to reconcile this with the experimental existence of this crystal). If you meet issues or have questions, post them in the forum underneath.

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