Local-density-of-state

This is a tool for calculating the local density of states, which is useful for studying the properties of inhomogeneous system.

Rendering

Principle

Divide the unit cell into (%custom) thick slices parallel to the interface, and specify each slice as a local ( $\mu \mathrm{th})$ region $\Omega_\mu$, and then define a local density of states $D_\mu(\epsilon)$ of the $\mu$ th region as

$$ \begin{gathered} D_\mu(\boldsymbol{\epsilon})=\frac{1}{V_{B Z}} \sum_\nu \int \omega_{\boldsymbol{k} \nu}^\mu \delta\left(\boldsymbol{\epsilon}-\boldsymbol{\epsilon}{\boldsymbol{k} \nu}\right) d \boldsymbol{k}, \\ \omega{\boldsymbol{k} \nu}^\mu=\int_{\Omega_\mu} \rho_{\boldsymbol{k} \nu}(\boldsymbol{r}) d \boldsymbol{r}, \end{gathered} $$

where $\boldsymbol{k}$ denotes a point in the Brillouin zone, $\nu$ is a band index, $V_{B Z}$ is the volume of the Brillouin zone, and $\rho_{k \nu}(r)$ is a partial electron density contributed from an eigenwave function labeled by $\boldsymbol{k}$ and $\nu$.

Parameters

Name	Value	Default	Description
k_min	int		Specify a k-point range to extract the plane wave coefficients of the Kohn-Sham (KS) orbit from the WAVECAR file and output the real space wave function, corresponding to k_max.
k_max	int		Same as k_min
band_min	int		Specify the minimum value of the range of band numbers, same as k_min.
band_max	int		Same as band_min.
eigenval_path	str		The path of EIGENVAL, which is generated by VASP.
cube_dir	str		The path of the cube file, which is the .cube file that saves the real-space wave function corresponds to different k-points and energy bands. Please name them with B{band_i}_K{k_i}.cube.