tepkit.io.boltztrap2.Condtens

class tepkit.io.boltztrap2.Condtens

Bases: tepkit.io.TableTextFile

The class for text files. The base class for StructuredTextFile and TableTextFile .

Attributes

Attribute	Default Value	Description
default_file_name	'interpolation.condtens'	The default name of file when use from_dir() .
column_indices	None
default_from_file_config	None
label_texts	None	You can change it to determine how to display the axis label.
df	None
column_indices_dict	None

Methods

get_index(quantity[, direction, unit])
get_ts(→ list[int])	temperatures
get_carrier_type_conditions([df])
effective_thickness_correction(→ None)
add_relaxation_time(→ None)	Add relaxation time (tau) to the dataframe.
add_kappal(→ None)	Add lattice thermal conductivity (kappal) to the dataframe.
add_kappal_from_shengbte(→ None)
calculate_carrier_density(lattice, *, dimension[, ...])
calculate_average_effective_mass(mass_unit, *, volume)	Calculate the DOS average effective mass.
multiply_relaxation_time([drop_tau, get_pf])	Get multiply the relaxation time to the sigma and kappae.
calculate_zt()
plot(ax, x, y, t[, x_unit, y_unit, x_direction, ...])
get_label_text(→ str)

All Members

default_file_name = 'interpolation.condtens'

The default name of file when use from_dir() .

column_indices

default_from_file_config

label_texts

You can change it to determine how to display the axis label.

df: pandas.DataFrame

column_indices_dict

get_index(quantity: str, direction: str = None, unit: str = None)

get_ts(df=None) → list[int]

temperatures

get_carrier_type_conditions(df=None)

effective_thickness_correction(proportion: float) → None

add_relaxation_time(value: float, value_t: float, direction: str, carrier_type: str, with_inverse_proportion: bool = False) → None

Add relaxation time (tau) to the dataframe.

Parameters:

• value – the relaxation time value in fs.

• value_t – the temperature of the relaxation time.

• direction – the direction of the relaxation time.

• carrier_type – the carrier type of the relaxation time. [“h”, “e”]

• with_inverse_proportion – if True, it will assume that τ ∝ 1/T, the relaxation time at all temperatures will be autofilled by value * value_t / target_t.

Example

for t in obj.get_ts():
    obj.add_relaxation_time(
        value=time_at_300k * 300 / t,
        t=t,
        direction="x",
        carrier_type="h",
    )

add_kappal(value: float, value_t: float, direction: str, with_inverse_proportion: bool = False, etc_applied: bool = False) → None

Add lattice thermal conductivity (kappal) to the dataframe.

Parameters:

• value – the kappal value in W/(m·K).

• value_t – the temperature of the kappal.

• direction – the direction of the kappal.

• with_inverse_proportion – if True, it will assume that κ_l ∝ 1/T, the kappal at all temperatures will be autofilled by value * value_t / target_t.

• etc_applied – if True, it means that the effective thickness correction has been done to the input kappal.

Returns:

add_kappal_from_shengbte(kappal: tepkit.io.shengbte.KappaTensorVsT) → None

calculate_carrier_density(lattice, *, dimension: int, abs_density: bool = True)

Parameters:

• lattice – Unit: Angstrom.

• dimension

• abs_density

Returns:

calculate_average_effective_mass(mass_unit: str, *, volume: float, _absolute: bool = True)

Calculate the DOS average effective mass. Add the columns (“m_eff”, mass_unit, direction) to the self.df.

Ref: - Hautier, G., et al. (2014). Chemistry of Materials, 26(19), 5447-5458. - Hautier, G., et al. (2013). Nature Communications, 4, 2292.

Parameters:

• mass_unit – Should be “kg”, “g”, or “m_e”.

• volume – The volume of the cell. (Unit: m^3)

• _absolute – If False, the sign of the effective mass will be consistent with the N, which means negative for electrons, and positive for holes.

multiply_relaxation_time(drop_tau: bool = False, get_pf: float = True)

Get multiply the relaxation time to the sigma and kappae.

Parameters:

• drop_tau – If True, it will drop the tau, sigma/tau, and kappae/tau columns.

• get_pf – If True, it will also calculate the power factor.

calculate_zt()

plot(ax, x: str, y: str, t: float, x_unit: str = None, y_unit: str = None, x_direction: str = None, y_direction: str = None, carrier_type: str = None, **plot_kwargs)

get_label_text(text: str) → str