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buildStack.m
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buildStack.m
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%{
% This file is part of the SimStack distribution (https://github.com/laclaro/simstack).
% Copyright (c) 2020 Henning Hollermann.
%
% This program is free software: you can redistribute it and/or modify
% it under the terms of the GNU General Public License as published by
% the Free Software Foundation, version 3.
%
% This program is distributed in the hope that it will be useful, but
% WITHOUT ANY WARRANTY; without even the implied warranty of
% MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
% General Public License for more details.
%
% You should have received a copy of the GNU General Public License
% along with this program. If not, see <http://www.gnu.org/licenses/>.
%}
classdef buildStack < handle
properties
zpos = [];
space = 0;
next_zpos = 0;
elements = {};
z = 0;
end
methods
% place to initialize things
function obj = buildStack(varargin)
%
end
function setSpace(obj)
obj.space = obj.zpos(end);
obj.next_zpos = obj.space;
obj.z = obj.zpos(end);
end
function addAtom(obj,elements,zpos)
if isa(elements,'cell')
obj.elements = [obj.elements elements];
elseif isa(elements,'char')
obj.elements{end+1} = elements;
end
obj.zpos = [obj.zpos obj.space+zpos];
obj.setSpace
end
function multiaddAtom(obj,elements,zpos,space,n)
for i=1:n
obj.addAtom(elements,zpos);
obj.addDistance(space);
end
end
function multiaddBlock(obj,block,n)
for i=1:n
obj.addBlock(block);
end
end
function addBlock(obj,block)
obj.addAtom(block.elements,block.zpos);
obj.addDistance(block.space);
end
function addDistance(obj,distance)
obj.space = obj.space + distance;
obj.z = obj.z + distance;
end
function closeStack(obj)
obj.z = obj.space;
end
% https://materials.springer.com/isp/crystallographic/docs/sd_0260901
function block = SnTeBL111(~,c) % SnTe(111) blocks
% a_SnTe = 6.301;
% c_SnTe = sqrt(3)*a_SnTe = 10.9137
% a_SnTe/sqrt(3) = SnTe(111) blocks
block.elements = {'Te', 'Sn'};
block.zpos = [0.0000 1/6].*c;
block.space = 1/6*c;
end
% https://materials.springer.com/isp/crystallographic/docs/sd_0260901
function block = SnTeBL100(~,c) % SnTe(111) blocks
% a_SnTe = 6.301;
% c_SnTe = sqrt(3)*a_SnTe = 10.9137
% a_SnTe/sqrt(3) = SnTe(111) blocks
block.elements = {'Te', 'Sn'};
block.zpos = [0.0000 0.500].*c;
block.space = 0.500*c;
end
function block = GeTeBL111(~,c)
block.elements = {'Te', 'Ge'};
block.zpos = [0.0000 0.1419].*c;
block.space = 0.1915*c;
end
function block = TGG(~,c)
block.elements = {'Te', 'Ge', 'Ge'};
block.zpos = [0.0000 0.1419 0.2869].*c;
block.space = 0.1419*c;
end
function block = vacuumGeTeBL111(~,c)
block.elements = {'vacuum', 'vacuum'};
block.zpos = [0.0000 0.1419].*c;
block.space = 0.1915*c;
end
% alias for GeTeBL111
function block = BL(obj,c)
block = obj.GeTeBL111(c);
end
% alias for GeTeBL111
function block = GeTeBL(obj,c)
block = obj.GeTeBL111(c);
end
% alias for SnTeBL111
function block = SnTeBL(obj,c)
block = obj.SnTeBL111(c);
end
function block = TeTeTi(~,c)
%c_TiTe2 = 6.49800;
block.elements = {'Te', 'Te', 'Ti'};
block.zpos = [0 0.4744 0.7372].*c;
block.space = 0.26280*c;
end
function block = GaAs(~,c)
%c_GaAs = 5.65370;
block.elements = {'Ga', 'As'};
block.zpos = [0 0.25].*c;
block.space = 0.25*c;
end
function block = AlAs(~,c)
%c_AlAs = 5.66080;
block.elements = {'Al', 'As'};
block.zpos = [0 0.25].*c;
block.space = 0.25*c;
end
function block = InAs(~,c)
%c_InAs = 6.04000;
block.elements = {'In', 'As'};
block.zpos = [0 0.25].*c;
block.space = 0.25*c;
end
function block = TiTe2(~,c)
%c_TiTe2 = 6.49800;
block.elements = {'Ti', 'Te', 'Te'};
block.zpos = [0 0.26280 0.7372].*c;
block.space = 0.2628*c;
end
% quintuple structure with inserted Sb2 forming a Sb8Te9
% DOI: 10.1039/b500695c
function block = QT_Sb2(~,c)
% c_Sb2Te3 = 30.6069; c_Sb8Te9 = 102.6900;
%[ 0 2.0537 3.6881 6.1773 7.7248 10.2150 11.8494]
block.elements = {'Te', 'Sb', 'Te', 'Sb', 'Sb', 'Te', 'Sb'};
block.zpos = [0 0.0671 0.1205 0.2018 0.2524 0.3337 0.3871]*c;
block.space = 0.0671*c;
end
% quintuple structure to build a Momand/Kooi CSL
function block = GST124(~,c)
% c_GST124 = 41.68600;
block.elements = {'Te', 'Sb', 'Te', 'Te', 'Sb', 'Te', 'Ge'};
block.zpos = [0 0.0504 0.0895 0.1572 0.1964 0.2468 0.2901]*c;
block.space = 0.0433*c;
end
% quintuple structure to build a Momand/Kooi CSL
function block = QT_Kooi(~,c)
% c_Sb2Te3 = 30.6069;
block.elements = {'Te', 'Sb', 'Te', 'Te', 'Sb'};
block.zpos = [0.0000 0.0671 0.1205 0.2128 0.2662]*c;
block.space = 0.0671*c;
end
% quintuple structure to build a Momand/Kooi CSL
function block = vacuumQT_Kooi(~,c)
% c_Sb2Te3 = 30.6069;
block.elements = {'vacuum', 'vacuum', 'vacuum', 'vacuum', 'vacuum'};
block.zpos = [0.0000 0.0671 0.1205 0.2128 0.2662]*c;
block.space = 0.0671*c;
end
function block = QL_Kooi(obj,c)
block = obj.QT_Kooi(c);
end
% quintuple block with variable vdW distance
function block = QT_Kooi_vdw(~,c,d_vdw)
% d_vdw=2.8250;
block.elements = {'Te', 'Sb', 'Te', 'Te', 'Sb'};
% block.zpos = [[0.0000 0.0671 0.1205].*c [0.2128 0.2662].*c+d_vdw];
block.zpos = [[0.0000 0.0671 0.1205].*c [0.1205 0.1739].*c+d_vdw];
block.space = 0.0671*c;
end
% quintuple block with variable vdW distance, keep c constant
function block = QT_Kooi_vdw_c_const(~,c,d_vdw)
l = 0.0671; % long bond
s = 0.0534; % shot bond
ratio = 1/(l+s);
l_s=0.5*((1/3-d_vdw/c)); % bond length of l+s
l = l_s*l*ratio; % stretched long bond
s = l_s*s*ratio; % stretched short bond
% check (yields 1/3)
2*(l+s)+d_vdw/c;
block.elements = {'Te', 'Sb', 'Te', 'Te', 'Sb'};
block.zpos = [0 0 0 0 0];
bonds = [l s d_vdw/c s l].*c;
for i=2:length(block.elements)
block.zpos(i) = (block.zpos(i-1)+bonds(i-1));
end
block.space = bonds(end);
end
% QT block with vdW gaps at the end
function block = QT(~,c)
block.elements = {'Te', 'Sb', 'Te', 'Sb', 'Te'};
block.zpos = [0.0000 0.0534 0.1205 0.1876 0.2410]*c;
% vdW gap at the end
block.space = 0.0923*c;
end
% QL block with vdW gaps at the end
function block = QL(obj,c)
block = obj.QT(c);
end
% QT block with vdW gaps at the end
function block = Sb2Te3(~,c)
block.elements = {'Te', 'Sb', 'Te', 'Te', 'Sb'};
block.zpos = [0.0000 0.06547 0.12053 0.21280 0.26787]*c;
% vdW gap at the end
block.space = (0.33333-0.26787)*c;
end
end
methods(Static)
end
end