dynamical electron scattering model

Community: MathModDB

mathematical model

Available identifiers

MaRDI QIDQ6675392

quantum-mechanical propagation of electrons through a sample governed by dynamical electron scattering

Description

In crystalline solids, e.g. semiconductor nanostructures, it is influenced by spatial variations in the material composition and by local deformations of the lattice due to elastic strain. In order to model TEM images, we need to use elasticity theory to obtain the strain profile and couple this with the equations describing the electron propagation through the sample.

List of contained entities

Darwin-Howie-Whelan equation for a strained crystal	$\begin{array}{cc}\frac{\mathrm{d}}{\mathrm{d}z}{\phi }_{𝐠}(z)& =2\mathrm{i}\pi (s_{𝐠}+\frac{\mathrm{d}}{\mathrm{d}z}(𝐠\cdot 𝐮(𝐫))){\phi }_{𝐠}(z)+\mathrm{i}\pi \sum _{𝐡\in {\Lambda }_m^{*}}{U}_{𝐠\mathbf{-}𝐡}{\phi }_{𝐡}(z)\\ s_g& =-\frac{g\cdot (2k_0+g)}{2n\cdot (k_0+g)}\end{array}$
	$U_g$ represents electric potential Fourier coefficients
	${\Lambda }_m^{*}$ represents reciprocal lattice
	${\psi }_g$ represents amplitude of electron wave
	$g$ represents reciprocal lattice vectors
	$k_0$ represents wave vector of an electron
	$n$ represents unit normal vector
	$s_g$ represents excitation error
	$u$ represents displacement of atoms
Darwin-Howie-Whelan equation for an unstrained crystal	$\begin{array}{cc}\frac{\mathrm{d}}{\mathrm{d}z}{\psi }_{𝐠}(z)& =2\mathrm{i}\pi s_{𝐠}{\psi }_{𝐠}(z)+\frac{\mathrm{i}\pi }{{\rho }_{𝐠}}\sum _{𝐡\in {\Lambda }_m^{*}}{U}_{𝐠\mathbf{-}𝐡}{\psi }_{𝐡}(z)\\ s_g& =-\frac{g\cdot (2k_0+g)}{2n\cdot (k_0+g)}\end{array}$
	$U_g$ represents electric potential Fourier coefficients
	${\Lambda }_m^{*}$ represents reciprocal lattice
	${\psi }_g$ represents amplitude of electron wave
	$g$ represents reciprocal lattice vectors
	$k_0$ represents wave vector of an electron
	$n$ represents unit normal vector
	$s_g$ represents excitation error
Hooke's law (linear elasticity)	$𝝈=𝖢:𝜺$
	$𝖢$ represents elasticity tensor
	$𝜺$ represents strain tensor
	$𝝈$ represents stress tensor
Neumann boundary condition (stress-free relaxation)	$(\sigma -{\sigma }^{\ast })\cdot n=0$	boundary condition
	$\sigma$ represents stress of crystal
	${\sigma }^{\ast }$ represents eigenstress of crystal
	$n$ represents unit normal vector
initial value for electron scattering	${\phi }_{𝐠}(0)={\delta }_{\mathrm{𝟎},𝐠}\text{for }𝐠\in {\Lambda }_m^{*}$	initial condition
	${\Lambda }_m^{*}$ represents reciprocal lattice
	${\phi }_{𝐠}(0)$ represents amplitude of electron wave
	$g$ represents reciprocal lattice vectors
momentum balance equation	$\mathrm{\nabla }\cdot (\sigma -{\sigma }^{\ast })=0$
	$\sigma$ represents stress of crystal
	${\sigma }^{\ast }$ represents eigenstress of crystal

List of computational tasks

mathematical analysis of DHW equation

simulation of TEM images

symmetry analysis in TEM images

Described at:

Numerical simulation of TEM images for In(Ga)As/GaAs quantum dots with various shapes

Further items linking to dynamical electron scattering model

Item	Property
imaging of nanostructures	modelled by
quantum model (closed system)	specialized by

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