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A Band structure silicene

  1. Jun 30, 2016 #1
    I want to plot band structure silicene in the following path: Γ→M→K→Γ
    Do the following equation for the above path is correct:
    close all
    clear all
    clc
    aa=2.28;
    a=3.86;
    a1=(a/2)*[sqrt(3),-1,0];
    a2=(a/2)*[sqrt(3),1,0];
    b1y=-(2*pi)/a;
    b1x=(2*pi)/(sqrt(3)*a);
    b2x=b1x;
    b2y=-b1y;
    %K-point
    pKx = (1/3)*b1x+(2/3)*b2x;
    pKy = (1/3)*b1y+(2/3)*b2y;
    %M-point
    pMx = b2x/2;
    pMy = b2y/(2);
    %Gamma point
    pGx = 0;
    pGy = 0;
    xxx =(0:0.05:1)';
    %K-G
    xx =xxx;
    yy = xx;
    xx = -(pKx - pGx)*xx + pKx;
    yy = -(pKy -pGy)*yy + pKy;
    %G-M
    xx1 = xxx;
    yy1 = xx1;
    xx1 = -(pGx - pMx)*xx1 + pGx;
    yy1 = -(pGy-pMy)*yy1 + pGy;
    %M-k
    xx2 = xxx;
    yy2 = xx2;
    xx2 = -(pMx - pKx)*xx2 + pMx;
    yy2 = -(pMy -pKy)*yy2 + pMy;

    xx = [transp(xx2),transp(xx),transp(xx1)];
    yy =[transp(yy2),transp(yy),transp(yy1)];

    for ope=1:length(xx),
    k = [xx(ope),yy(ope),0]
    end
     
  2. jcsd
  3. Jun 30, 2016 #2
    Please first explain the model you are using and specify your algorithm (before giving the code). There are many unclear items in your post. Is your material sheet or ribbon? What is the Hamiltonian model you have used? What are the basis?
     
  4. Jun 30, 2016 #3
    I'm using tight binding model. I wants to plotting band structure silicene in path : Γ→M→K→Γ.
    lattice vectors:
    a1=a/2*[sqrt(3),-1,0]
    a2=a/2*[sqrt(3),1,0]
    silicon atoms are positions at (0,0,0) and (a/sqrt(3),0,0.45).
     
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