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Physics
Atomic and Condensed Matter
Drawing Band Structure of Silicene Under Strain Using Tight Binding Methods
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[QUOTE="anahita, post: 5511549, member: 560371"] I have been drawing band structure silicene under strain using tight binding methods. How to change K points under strain? Matlab code is corrected?[ MATLAB code for the intended purpose as follows: [code] close all clear all clc Na=2; % Number of atoms Nbnd=8; % number of bands q=0.1; w=0.30; aa=2.25*(1+q); a=3.82*(1+q); Csoc=0.3500; EL=0; POSx(1)=aa*cosd(30); POSy(1)=aa*sind(30); POSz(1)=-0.22; POSx(2)=2*aa*cosd(30); POSy(2)=2*aa*sind(30); POSz(2)=0.22; a1x=a; a1y=0; a2x=a*cosd(60); a2y=a*sind(60); sho=0; for is=[0,-1,1] for js=[0,-1,1] for ks=1:Na sho=sho+1; X(sho)=POSx(ks)+is*a1x+js*a2x; Y(sho)=POSy(ks)+is*a1y+js*a2y; Z(sho)=POSz(ks); Ax(sho)=is*a1x+js*a2x; % Vector for uint cell Ay(sho)=is*a1y+js*a2y; No(sho)=ks; L0=sqrt(((POSx(2)-POSx(1))^2+(POSy(2)-POSy(1))^2+(POSz(2)-POSz(1))^2)); end end end figure(1) plot(X,Y,'*') Ax=Ax/a; Ay=Ay/a; fid = fopen('k.txt', 'r'); KP = fscanf(fid, '%g %g', [3 inf]); KP = KP'; fclose(fid); kx=(2*pi/2)*KP(:,1); ky=(2*pi/2)*KP(:,2); for ik=1:48 H=H0(Nbnd); for ie=1:4 H(ie,ie)=H(ie,ie)+POSz(1)*EL; end for ie=5:8 H(ie,ie)=H(ie,ie)+POSz(2)*EL; end HSOC=zeros(2*Nbnd); for is=1:Na for js=1:sho dis=sqrt(((X(is)-X(js))^2)+((Y(is)-Y(js))^2)+((Z(is)-Z(js))^2)); if abs(dis-L0)<0.1 & abs(No(is)-No(js))>0 l=(X(is)-X(js))/dis; m=(Y(is)-Y(js))/dis; n=(Z(is)-Z(js))/dis; if No(is)==1 & No(js)==2 h1=hamiltonian1(l,m,n); h2=hamiltonian2(l,m,n); H(1:4,5:8)=H(1:4,5:8)+h1*exp(2i*((kx(ik)*Ax(js)+ky(ik)*Ay(js))))+h2*exp(2i*((kx(ik)*Ax(js)+ky(ik)*Ay(js)))); end if No(is)==2 & No(js)==1 h1=hamiltonian1(-l,-m,-n); h2=hamiltonian2(-l,-m,-n); H(5:8,1:4)=H(5:8,1:4)+h1'*exp(2i*((ky(ik)*Ay(js)+kx(ik)*Ax(js))))+h2'*exp(2i*((kx(ik)*Ax(js)+ky(ik)*Ay(js)))); end end end h=pSOC(Nbnd); HSOC((is-1)*8+1:is*8,(is-1)*8+1:is*8)=Csoc*h; end for ii=1:Nbnd for jj=1:Nbnd H2(2*ii-1:2*ii,2*jj-1:2*jj)=H(ii,jj)*eye(2); end endE(ik,1:Nbnd)=sort(real(eig(H))); Ep(ik,1:2*Nbnd)=sort(real(eig(H2+HSOC))); pl(ik)=(ik-1)/34.4615; endfor ip=1:8 plot(pl,(E(:,ip)),'.b') hold all end hold all for ik=1:48 for ib=1:Nbnd a=Ep(ik,2*ib-1); b=Ep(ik,2*ib); E1(ik,ib)=max(a,b); E2(ik,ib)=min(a,b); end end E1(:,1:Nbnd)=Ep(:,1:2:2*Nbnd); E2(:,1:Nbnd)=Ep(:,2:2:2*Nbnd); figure for ip=1:8 plot(pl,real(E1(:,ip)),'.b') plot(pl,real(E1(:,ip)),'.b') hold all plot(pl,real(E2(:,ip)),'.b') plot(pl,real(E2(:,ip)),'.b') end[/code] [/QUOTE]
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Atomic and Condensed Matter
Drawing Band Structure of Silicene Under Strain Using Tight Binding Methods
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