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line_defect_3D.m
177 lines (158 loc) · 5.41 KB
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line_defect_3D.m
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clc;
clear;
%n=1
% eigenvector1=[0.21459,-0.00001];
% eigenvector2=[-0.15951, 0.27631];
% eigenvector3=[0.30512,-0.52854];
% eigenvector4=[-0.24113,-0.41758];
% eigenvector5=[0.20353,-0.35253];
% eigenvector6=[-0.28545,-0.00000];
%n=2
% eigenvector1=[0.51172, 0.00000];
% eigenvector2=[-0.24973, 0.43260];
% eigenvector3=[0.02362,-0.04092];
% eigenvector4=[-0.04289,-0.07428];
% eigenvector5=[-0.24656, 0.42701];
% eigenvector6=[0.48571, 0.00000];
%n=3
% eigenvector1=[0.37956, 0.21915];
% eigenvector2=[0.19283, 0.33396];
% eigenvector3=[-0.30654, 0.17697];
% eigenvector4=[0.51005, 0.00000];
% eigenvector5=[-0.15095,-0.26147];
% eigenvector6=[-0.37007,-0.21366];
%n=4
eigenvector1=[0.10728, 0.18585];
eigenvector2=[0.31904,-0.00001];
eigenvector3=[0.61031, 0.00000];
eigenvector4=[-0.24109, 0.41757];
eigenvector5=[-0.40708, 0.00000];
eigenvector6=[-0.14274,-0.24720];
%n=5
% eigenvector1=[0.25583, 0.44317];
% eigenvector2=[0.49951, 0.00000];
% eigenvector3=[0.04726,-0.00001];
% eigenvector4=[-0.04289, 0.07427];
% eigenvector5=[0.49309, 0.00000];
% eigenvector6=[0.24286, 0.42063];
%n=6
% eigenvector1=[-0.00001, 0.43830];
% eigenvector2=[0.19279,-0.33395];
% eigenvector3=[-0.30657,-0.17698];
% eigenvector4=[-0.25503,-0.44169];
% eigenvector5=[-0.15097, 0.26148];
% eigenvector6=[-0.00000,-0.42732];
data1=importdata("k=( 0.849, 0.000, 0.000)_1BS.dat");
data2=importdata("k=( 0.849, 0.000, 0.000)_2BS.dat");
data3=importdata("k=( 0.849, 0.000, 0.000)_3BS.dat");
data4=importdata("k=( 0.849, 0.000, 0.000)_4BS.dat");
data5=importdata("k=( 0.849, 0.000, 0.000)_5BS.dat");
data6=importdata("k=( 0.849, 0.000, 0.000)_6BS.dat");
isovalue_AbsSqr=0.45*0.0047;
tolerance_AbsSqr=0.00165;
isovalue_AbsReIm=0.4*0.0685;
tolerance_AbsReIm=0.007;
%n=4 part
flag1=0;
for i=1:+1:length(data1.data(:,1))
if data1.data(i,1)<1.93 && data1.data(i,1)>-1.93 && data1.data(i,2)>1.38 && data1.data(i,2)<7.4 && data1.data(i,3)<12.5 && data1.data(i,3)>9
flag1=flag1+1;
psi1(1,flag1)=(eigenvector1(1)+eigenvector1(2)*1i)*(data1.data(i,4)+data1.data(i,5)*1i)+ ...
(eigenvector2(1)+eigenvector2(2)*1i)*(data2.data(i,4)+data2.data(i,5)*1i)+ ...
(eigenvector3(1)+eigenvector3(2)*1i)*(data3.data(i,4)+data3.data(i,5)*1i)+ ...
(eigenvector4(1)+eigenvector4(2)*1i)*(data4.data(i,4)+data4.data(i,5)*1i)+ ...
(eigenvector5(1)+eigenvector5(2)*1i)*(data5.data(i,4)+data5.data(i,5)*1i)+ ...
(eigenvector6(1)+eigenvector6(2)*1i)*(data6.data(i,4)+data6.data(i,5)*1i);
x1(1,flag1)=data1.data(i,1);
y1(1,flag1)=data1.data(i,2);
z1(1,flag1)=data1.data(i,3);
else
flag1=flag1+0;
end
end
figure(1)
for i=1:+1:flag1
if abs(real(psi1(1,i)))<(isovalue_AbsReIm+tolerance_AbsReIm) && abs(real(psi1(1,i)))>(isovalue_AbsReIm-tolerance_AbsReIm)
if real(psi1(1,i))>0
plot3(x1(1,i),y1(1,i),z1(1,i),'r.','MarkerSize',15);hold on;
elseif real(psi1(1,i))<0
plot3(x1(1,i),y1(1,i),z1(1,i),'b.','MarkerSize',15);hold on;
end
end
end
plot_carbon_atoms
xlabel('x(Å)');
ylabel('y(Å)');
zlabel('z(Å)');
title('(n=4)Re(Ψ) at K point');
axis([-4 4 0 8])
grid on
figure(2)
for i=1:+1:flag1
if abs(imag(psi1(1,i)))<(isovalue_AbsReIm+tolerance_AbsReIm) && abs(imag(psi1(1,i)))>(isovalue_AbsReIm-tolerance_AbsReIm)
if imag(psi1(1,i))>0
plot3(x1(1,i),y1(1,i),z1(1,i),'r.','MarkerSize',15);hold on;
elseif imag(psi1(1,i))<0
plot3(x1(1,i),y1(1,i),z1(1,i),'b.','MarkerSize',15);hold on;
end
end
end
plot_carbon_atoms
xlabel('x(Å)');
ylabel('y(Å)');
zlabel('z(Å)');
title('(n=4)Im(Ψ) at K point');
axis([-4 4 0 8])
grid on
figure(3)
for i=1:+1:flag1
if (sqrt(real(psi1(1,i))^2+imag(psi1(1,i))^2))^2<(isovalue_AbsSqr+tolerance_AbsSqr) && (sqrt(real(psi1(1,i))^2+imag(psi1(1,i))^2))^2>(isovalue_AbsSqr-tolerance_AbsSqr)
if sqrt(real(psi1(1,i))^2+imag(psi1(1,i))^2)>0
plot3(x1(1,i),y1(1,i),z1(1,i),'r.','MarkerSize',15);hold on;
elseif sqrt(real(psi1(1,i))^2+imag(psi1(1,i))^2)<0
plot3(x1(1,i),y1(1,i),z1(1,i),'b.','MarkerSize',15);hold on;
end
end
end
plot_carbon_atoms
xlabel('x(Å)');
ylabel('y(Å)');
zlabel('z(Å)');
title('(n=4)|Ψ|^2 at K point');
axis([-4 4 0 8])
grid on
function plot_carbon_atoms
a0=2.4669;
a1=a0*[0.5,sqrt(3)/2,0];
a2=a0*[-0.5,sqrt(3)/2,0];
%the carbon atoms in the unit cell
%line defect:
X1(1)=(a1(1)+a2(1))/3;
Y1(1)=(a1(2)+a2(2))/3;
X1(2)=(a1(1)+a2(1))/3*2;
Y1(2)=(a1(2)+a2(2))/3*2;
Z1(1)=10.25;
Z1(2)=10.25;
X2(1)=a1(1)/3+4*a2(1)/3;
Y2(1)=a1(2)/3+4*a2(2)/3;
X2(2)=2*a1(1)/3+5*a2(1)/3;
Y2(2)=2*a1(2)/3+5*a2(2)/3;
Z2(1)=10.25;
Z2(2)=10.25;
X3(1)=4*a1(1)/3+a2(1)/3;
Y3(1)=4*a1(2)/3+a2(2)/3;
X3(2)=5*a1(1)/3+2*a2(1)/3;
Y3(2)=5*a1(2)/3+2*a2(2)/3;
Z3(1)=10.25;
Z3(2)=10.25;
X4(1)=4*a1(1)/3+4*a2(1)/3;
Y4(1)=4*a1(2)/3+4*a2(2)/3;
X4(2)=5*a1(1)/3+5*a2(1)/3;
Y4(2)=5*a1(2)/3+5*a2(2)/3;
Z4(1)=10.25;
Z4(2)=10.25;
plot3(X1(2),Y1(2),Z1(2),'k.','Markersize',40);hold on;
plot3(X2,Y2,Z2,'k.','Markersize',40);hold on;
plot3(X3(2),Y3(2),Z3(2),'k.','Markersize',40);hold on;
plot3(X4,Y4,Z4,'k.','Markersize',40);hold on;
end