In the band structure calculations, I can obtain the 3D Fermi surfaces for example visualized by xcrysden. But I want to do more: how can I obtain the volume of a given FS pocket? some hinst using xcrysden, matlab or others?
thanks.
Hi,
In principle you can use MATLAB to obtain the value of the volume contained by the Fermi Surface.
If you have data already on a regular grid, you can simply call the function "trapz" twice, once along the X dimension, and once along Y.
>
Here's an example. Let's first make some random x and y points.
xdata = [0; rand(100,1); 1];
ydata = [0; rand(100,1); 1];
x = sort(xdata);
y = sort(ydata);
For now, let's calculate our gridded sampled function. Then use trapz twice.
[X,Y] = meshgrid(x,y);
Z = X.^2.*sin(3*(X-Y));
trapz(y,trapz(x,Z,2),1)
ans =
0.13173
Best,
A.
Hello Binghai Yan ,
I know it's an Old post.
But are you able to get the volume of fermi surface??
Thanks
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