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DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
Purposes of Density Functional Theory Module
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
Equation of State
A Probe of Interatomic Interactions
a
a
http://www.e6cvd.com/cvd/page.jsp?
pageid=361
Volume per atom (=a3/8 for Si)
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
Equation of State
What Properties Can we Learn from It?
Bulk Modulus
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
Generalize to Non-Hydrostatic Deformation
Example of Uniaxial Deformation
Lz Lz(1+)
Ly Ly
Lx Lx
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
Linear-Elasticity for Single Crystals
General form of Hook’s Law
(Linear Elasticity):
Stress Elastic Strain
Tensor Constant Tensor
Tensor
Voigt 11 → 1, 22 → 2, 33 → 3, 23 → 4, 13 → 5, 12 → 6
Notation:
Elastic Energy:
In example from (All other strains are zero)
previous slide:
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
Total Energy in Density Functional Theory
Electron Density
Electron Wavefunctions
Exchange-Correlation Energy
Form depends on whether you use Local Density Approximation (LDA)
or Generalized Gradient Approximation (GGA)
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
Kohn-Sham Equations
Schrödinger Equation for Electron Wavefunctions
Exchange-Correlation Potential
Electron Density
Note: In this module the positions of atoms are dictated by symmetry. If this is not the
case another loop must be added to minimize energy with respect to atomic positions.
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
Implementation of DFT for a Single Crystal
Crystal Structure Defined by Unit Cell Vectors and
Positions of Basis Atoms
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
Electron Density in Crystal Lattice
Unit-Cell Vectors
a1 = a (-1/2, 1/2 , 0)
a
a2 = a (-1/2, 0, 1/2)
a3 = a (0, 1/2, 1/2)
a
a
Electron density is periodic with periodicity given by
Translation Vectors:
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
Electronic Bandstructure
Example for Si
Brillouin Zone Bandstructure
http://en.wikipedia.org/wiki/Brillouin_zone
http://de.wikipedia.org/wiki/Datei:Band_structure_Si_schematic.svg
Translation Vectors:
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
Recall Properties of Fourier Series
http://mathworld.wolfram.com/FourierSeriesTriangleWave.html
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
Examples of Convergence Checks
Effect of Ecut Effect of Number of k Points
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
DFT Module
• Problem 2: Calculate the single-crystal elastic constants
C11 and C12
o Outcome 1: Understand how to impose homogeneous
elastic deformations in a DFT calculation
o Outcome 2: Understand the effect of the theoretical model
for exchange-correlation potential on the accuracy of the
calculations by comparing results from Local Density
Approximation (LDA) and Generalized Gradient
Approximation (GGA) with experimental measurements
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
DFT Module
• For problem 1 you will make use of the unit cell for
diamond-cubic Si shown below. You will vary only the
lattice constant a.
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education
DFT Module
• For problem 2 you will impose a homogeneous tensile
strain () along the [001] axis (see slide 4)
• Such a strain results in the x3 coordinate of all atoms
changing to x3*(1+)
• This homogeneous deformation can be represented by
changing the unit cell vectors as follows:
Unit Cell Vectors
a1 = a (-1/2, 1/2 , 0)
a2 = a (-1/2, 0, (1+)/2)
a a3 = a (0, 1/2, (1+)/2)
Basis Atom Positions
a (Fractional Coordinates)
a 000
¼¼¼
DFT Module Review, The 5th Summer School for Integrated Computational Materials Education