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 Change direction of transmission in negf file Date: 2022/11/03 08:55 Name: Zeinab.mrd   Hello,My band structure has a direct gap in "y" symetry point. When I calculation the negf, my transmission curve and band structure did not agree with each other bacause the negf step considers the "gamma to x" path.How can I solve this problem?Thanks in advanceBest Regards,zeinab
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 Re: Change direction of transmission in negf file ( No.1 ) Date: 2022/11/11 00:19 Name: Zeinab.mrd Hi teamIs it possible to calculate the transmission of 2d structures at a point other than "gamma" with openmx? For example "y" symmetry point?Regards,Zeinab Re: Change direction of transmission in negf file ( No.2 ) Date: 2022/11/11 11:40 Name: T. Ozaki Hi, As you may know, the transport direction in OpenMX is assumed to be along "a-axis" that the user defines.Perpendicular to the a-axis, i.e., for the b-c plane, OpenMX considers the periodic boundary condition leading to the k-resolved transmission as explaned in https://www.openmx-square.org/openmx_man3.9/node131.htmlThus, the 2D structure can be properly treated and you can analyze the transmission resolved to k-vector. Regards, TO Re: Change direction of transmission in negf file ( No.3 ) Date: 2022/11/11 20:17 Name: zeinab.mrd Dr.OzakiThanks in advance for your help.Maybe I have not asked my question correctly.In the link belowhttps://www.openmx-square.org/forum/img/MoS2.pdf the transmission and the band structure of MoS2 layer are shown using openmx. Since the smallest gap of this structure is at the gamma point, the transmission and the band structure are in agreement with each other.If a two-dimensional structure with symmetric path GXMYG has the smallest gap at M point, then the transmission and the band structure will not agree because transmission gap show the gap of G point.In the link below,https://www.openmx-square.org/forum/img/MoS2.pdf can we get the transmission for mos2 at point X or any point other than gamma?Regards,Zeinab Re: Change direction of transmission in negf file ( No.4 ) Date: 2022/11/12 22:19 Name: T. Ozaki Hi, > can we get the transmission for mos2 at point X or any point other than gamma?Yes, we can. The k-point sampling for the b-c plane can be specified by NEGF.tran.Kgrid 5 5 The transmission at each k-point is stored in System.Name.tran#_%Please also take a look at the manual: https://www.openmx-square.org/openmx_man3.9/node131.htmland the corresponding part:--System.Name.tran#_%The file stores transmissions for up- and down-spin states. The fourth column is the energy relative to the chemical potential of the left lead, and the sixth and eighth columns are transmission for up- and down-spin states, respectively. When you employ a lot of k-points which is given by 'NEGF.tran.Kgrid', a file with a different set of '#' and '%' in the file extension is generated for each k-point. The correspondence between the numbers and the k-points can be found in the file.--Regards, TO Re: Change direction of transmission in negf file ( No.5 ) Date: 2022/11/12 21:59 Name: zeinab.mrd Dr.OzakiThanks in advance, I appreciate your help.Regards,Zeinab

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