Tutorial – Calculations of various properties

List of properties

properties

	band structure	DOS	dielectric constants	absorption coefficient	effective masses
task	band **1	dos	dielectric_dfpt or dielectric_finite_field	dielectric_function	**2
sub-command	plot_band (pb)	plot_dos (pd)	–	plot_absorption (pa)	effective_mass (em)

**1: The band path is determined based upon the seekpath code, so if one uses the plot for publication or presentation, please cite the related paper.

**2: For the carrier concentration, calculations for the density of states (DOS) or absorption coefficient would be fine.

Plotter and analyzer

Vise provides plotters for band structures, DOS, and absorption coefficients with plot_band (= pb), plot_dos (= pd), and plot_absorption (= pa) sub-commands.

In plot_absorption sub-command, The -ckk option allows us to calculate the real part of the dielectric function explicitly from the imaginary part using the Kramers-Kronig transformation. he complex shift η is then set via the –ita option.

The band-edge positions including the band gap and effective masses are also evaluated using the band_edge (= be) and effective_mass (= em) sub-commands, respectively. The calculations of the effective masses use BoltzTrap2. So, if one uses the effective masses, please cite the related paper.

The essential key parameter is the carrier concentration, and user need to input exponential parts of base-10 in cm-3 (A typical value would be between 17 – 20). For example, carrier concentrations of 10**17 and 10**20 cm-3 are set as follows:

vise em -c 17 19