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Major update
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- Updated many aspects of the code for consistency.
- Cleaned up PES/ARPES model curve definitions and functions.
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@c0deta1ker
c0deta1ker committed Jun 10, 2022
1 parent 7e95e2c commit 9b0bd9a
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2 changes: 1 addition & 1 deletion ADRESSTools_Basil/MATools_GreenHill_VNS/AlignEF.m
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% values. The output EF is the determined EF positions in the input energy scale. Fail returns the indices
% of the scans where the alignment failed and EF was set to eWin.
% - Ver. 7 Mar 2020 (added vectorization of eWin)
disp('- EF alignment')
% disp('- EF alignment')

% parameters
% - dimensions
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5 changes: 4 additions & 1 deletion ADRESSTools_Basil/MATools_GreenHill_VNS/ReadARPES.m
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% - hdf5 file
pos=strfind(Note,'Epass =');
ep=str2double(Note(pos+9:pos+12));
end
end



4 changes: 2 additions & 2 deletions ...ase_PCC/Electron Inelastic Mean Free Path Database (eIMFPD)/eIMFPD_Calculators/eimfp_S1.m
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% doi: 10.1002/sia.4816.
%
% IN:
% - ke_dat: N x 1 vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
% - ke_dat: N×1 vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
% - rho: scalar of the density of the material (g/cc)
% - M: scalar of the atomic or molecular weight (in amu == g/mol)
% - Egap: scalar of the band gap energy (eV)
% - Z: scalar of the atomic mass number of the element (or average for compound) (Z)
%
% OUT:
% - imfp: N x 1 column vector of the electron IMFP values [Angstroms]
% - imfp: N×1 column vector of the electron IMFP values [Angstroms]

%% Default parameters (Parameters for Silicon)
if nargin < 5; Z = 14; end
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4 changes: 2 additions & 2 deletions ...PCC/Electron Inelastic Mean Free Path Database (eIMFPD)/eIMFPD_Calculators/eimfp_S1_mpd.m
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% doi: 10.1002/sia.4816.
%
% IN:
% - ke_dat: N x 1 vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
% - ke_dat: N×1 vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
% - material: string of the material whose imfp is to be determined; e.g. "Si", "SiO2", "InAs", "Al2O3"...
%
% OUT:
% - imfp: N x 1 column vector of the electron IMFP values [Angstroms]
% - imfp: N×1 column vector of the electron IMFP values [Angstroms]

%% Default parameters (Parameters for Silicon)
if nargin < 2; material = "Si"; end
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4 changes: 2 additions & 2 deletions ...PCC/Electron Inelastic Mean Free Path Database (eIMFPD)/eIMFPD_Calculators/eimfp_S2_avg.m
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% doi: 10.1002/sia.4816.
%
% IN:
% - ke_dat: N x 1 vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
% - ke_dat: N×1 vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
% - Z: scalar of the atomic mass number (Z) (or average for compounds)
%
% OUT:
% - imfp: N x 1 column vector of the electron IMFP values [Angstroms]
% - imfp: N×1 column vector of the electron IMFP values [Angstroms]

%% Default parameters (Parameters for Silicon)
if nargin < 2; Z = 14; end
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6 changes: 3 additions & 3 deletions ...CC/Electron Inelastic Mean Free Path Database (eIMFPD)/eIMFPD_Calculators/eimfp_optical.m
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% [1] NIST Electron Inelastic-Mean-Free-Path Database: http://dx.doi.org/10.18434/T48C78.
%
% IN:
% - ke_dat: N x 1 vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
% - ke_dat: N×1 vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
% - element: char/string of the element; e.g. "H", "He", "Si", "In"...
%
% OUT:
% - imfp: N x 1 column vector of the electron IMFP values [Angstroms]
% - dimfp: N x 1 column vector of the IMFP uncertainties [Angstroms]
% - imfp: N×1 column vector of the electron IMFP values [Angstroms]
% - dimfp: N×1 column vector of the IMFP uncertainties [Angstroms]

%% Default parameters (Parameters for Silicon)
if nargin < 2; element = []; end
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4 changes: 2 additions & 2 deletions ..._PCC/Electron Inelastic Mean Free Path Database (eIMFPD)/eIMFPD_Calculators/eimfp_tpp2m.m
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% doi:10.1002/sia.6598
%
% IN:
% - ke_dat: N x 1 vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
% - ke_dat: N×1 vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
% - rho: scalar of the density of the material (g/cc)
% - Nv: scalar of the number of valence electrons per atom (for an element)
% - M: scalar of the atomic or molecular weight (in amu == g/mol)
% - Egap: scalar of the band gap energy (eV)
%
% OUT:
% - imfp: N x 1 column vector of the electron IMFP values [Angstroms]
% - imfp: N×1 column vector of the electron IMFP values [Angstroms]

%% Default parameters (Parameters for Silicon)
if nargin < 5; Egap = 1.12000; end
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4 changes: 2 additions & 2 deletions .../Electron Inelastic Mean Free Path Database (eIMFPD)/eIMFPD_Calculators/eimfp_tpp2m_avg.m
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% calculations, where the specific material parameters are used.
%
% IN:
% - ke_dat: N x 1 vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
% - ke_dat: N×1 vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
%
% OUT:
% - imfp: N x 1 column vector of the electron IMFP values [Angstroms]
% - imfp: N×1 column vector of the electron IMFP values [Angstroms]

%% - 1 - Determination of the IMFP using universal formula
% If the kinetic energy is negative, assume it is zero
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4 changes: 2 additions & 2 deletions .../Electron Inelastic Mean Free Path Database (eIMFPD)/eIMFPD_Calculators/eimfp_tpp2m_mpd.m
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% L849–L857. https://doi.org/10.1016/0167-2584(87)90829-2
%
% IN:
% - ke_dat: N x 1 vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
% - ke_dat: N×1 vector of the input electron kinetic energy (for PES; KE = HV - BE - PHI) [eV]
% - material: string of the material whose imfp is to be determined; e.g. "Si", "SiO2", "Al2O3"...
%
% OUT:
% - imfp: N x 1 column vector of the electron IMFP values [Angstroms]
% - imfp: N×1 column vector of the electron IMFP values [Angstroms]

%% Default parameters (Parameters for Silicon)
if nargin < 2; material = "Si"; end
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4 changes: 2 additions & 2 deletions .../Electron Inelastic Mean Free Path Database (eIMFPD)/eIMFPD_Calculators/eimfp_universal.m
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% required input being the electron kinetic energy.
%
% IN:
% - ke_dat: N x 1 column vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
% - ke_dat: N×1 column vector of the input electron kinetic energy (for PES; KE = BE - PHI) [eV]
%
% OUT:
% - imfp: N x 1 column vector of the electron IMFP values [Angstroms]
% - imfp: N×1 column vector of the electron IMFP values [Angstroms]

%% - 1 - Determination of the IMFP using universal formula
% If the kinetic energy is negative, assume it is zero
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Binary file modified ADRESSTools_Basil/MaterialsDatabase_PCC/Material Properties Database (MPD)/MPD_PCC.accdb
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4 changes: 2 additions & 2 deletions ADRESSTools_Basil/MaterialsDatabase_PCC/get_eimfpd_props.m
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% - element: char/string of the element; e.g. "H", "He", "Si", "In"...
%
% OUT:
% - ke_dat: N x M array of the N'th electron kinetic energies taken from M'th file.
% - imfp: N x M array of the N'th imfp taken from M'th file.
% - ke_dat: N×M array of the N'th electron kinetic energies taken from M'th file.
% - imfp: N×M array of the N'th imfp taken from M'th file.

%% Default parameters
if nargin < 1; element = []; end
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6 changes: 3 additions & 3 deletions ADRESSTools_Basil/MaterialsDatabase_PCC/get_pixsad_props.m
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% - hvi: photon energy value (or range [min, max]) over which the cross-section and asymmetries will be determined.
%
% OUT:
% - hv: 1xN vector (or table) of the interpolated / nearest photon energies to the input based on the data.
% - xsect: 1xN vector (or table) of the photoionisation cross-sections.
% - asymmetry: 1xN vector (or table) of the asymmetries.
% - hv: 1×N vector (or table) of the interpolated / nearest photon energies to the input based on the data.
% - xsect: 1×N vector (or table) of the photoionisation cross-sections.
% - asymmetry: 1×N vector (or table) of the asymmetries.
% NOTE: if any of the outputs are NaN, this means you are outside of the
% range of photon energies for the defined data.

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