2D line curve of Berry Curvature along k path in FBZ

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2D line curve of Berry Curvature along k path in FBZ

Date: 2023/10/27 02:26
Name: Arifia Pratiwi N.
References: https://www.openmx-square.org/openmx_man3.9/node185.html: Dear OpenMx developers and all in openMx forum.

I have calculated the Berry Curvature of graphene using the calB code. Here is a 3D plot result: https://imagetolink.com/ib/ume6htkl1E. The two peaks (+ and -) on this plot are identified as K-points. I tried to graph the first Brillouin zone of graphene on this 3D plot, but I gave the wrong coordinates for the K-point peaks. How can I fix this?
If I can find the right coordinates, I would like to plot the Berry curvature as a line curve along the k-path, similar to this example: https://imagetolink.com/ib/qRbST6qYB5.

Thanks for your help

Regards

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Re: 2D line curve of Berry Curvature along k path in FBZ ( No.1 )

Date: 2023/10/27 14:44
Name: T. Ozaki

Hi,

The links seem to be missing.

Regards,

TO

Re: 2D line curve of Berry Curvature along k path in FBZ ( No.2 )

Date: 2023/10/30 16:04
Name: Arifia Pratiwi N.
References: https://www.openmx-square.org/openmx_man3.9/node185.html

Dear Mr. Ozaki,
I apologize for the mistake earlier. The correct link was attached below. Thank you for your reply.

3D result: https://drive.google.com/file/d/1Xk7-mYhtek9MRFO4i0Bsgui3SgeDkID5/view?usp=sharing
2D example: https://drive.google.com/file/d/1WjvJ8S3kVrAyRX_4HdyzwWp1BGpUgp2w/view?usp=sharing

Re: 2D line curve of Berry Curvature along k path in FBZ ( No.3 )

Date: 2023/10/30 21:29
Name: Naoya Yamaguchi

Dear Arifia Pratiwi N.,

I checked the two figures of https://imagetolink.com/ib/ume6htkl1E and https://imagetolink.com/ib/qRbST6qYB5 .
The two coordinates in the k-space (`k1` and `k2`) were given as the fractional coordinates although it is not explained in the manual.
If you plot the Berry curvature along the k-path, you can pick up the points from `BerryC*.dat` one by one manually.

Regards,
Naoya Yamaguchi

Re: 2D line curve of Berry Curvature along k path in FBZ ( No.4 )

Date: 2023/11/01 00:46
Name: Arifia Pratiwi N.
References: https://www.openmx-square.org/openmx_man3.9/node185.html

Dear Mr. Naoya Yamaguchi,
Thank you for your previous reply. However, I still have some confusion. I have plotted the points K and K' on the graph and obtained the result in https://drive.google.com/file/d/135BKtTC21IGkKCv1td98u7PchHBdGS2h/view?usp=sharing . It appears that the gamma point is not located at the (0,0) coordinate.
Should I normalize k1 and k2 from the [0,1] scale to [-1,1] scale interval, as shown in https://drive.google.com/file/d/1uT1waX_7lNyjpbUmF-PGSq0202zR9dlr/view?usp=sharing , in order to place the gamma point at the center (normalized (0,0) coordinate)?

Thank you for your help.

Best regards,
Arifia

Re: 2D line curve of Berry Curvature along k path in FBZ ( No.5 )

Date: 2023/11/01 21:43
Name: Naoya Yamaguchi

Dear Arifia,

The values of the Berry curvature are provided with respect to k1 and k2, which satisfy k=k1*Ga+k2*Gb, where Ga and Gb are reciprocal lattice vectors. You can calculate kx and ky based on this equation by solving for k1 and k2.

Regards,
Naoya Yamaguchi

Re: 2D line curve of Berry Curvature along k path in FBZ ( No.6 )

Date: 2023/11/03 01:24
Name: Arifia Pratiwi N.
References: https://www.openmx-square.org/openmx_man3.9/node185.html

Dear Mr. Naoya Yamaguchi,
Thank you very much for your kind assistance.

Best regards,
Arifia

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