How to calculate mobility in a particular direction ?

Dear Alex,
I want to know how to calculate mobility in a particular direction,and how to distinguish electron and hole mobility? Last, is there use a kpoints on a regular k-point grid and not along high-symmetry lines in all amset calculations?
Best wishes!
zhenqing

Hi Zhenqing,

I want to know how to calculate mobility in a particular direction

The transport.json file contains the full 3x3 transport tensors for each doping concentration and temperature. From the tensors you can get the transport in any direction you like. There is also an option to use the amset plot transport command in combination with the --no-average and --gnuplot options which will write the transport properties along x, y, and z to a text file.

how to distinguish electron and hole mobility?

See the doping setting in the AMSET documentation. Negative concentrations indicate electrons (n-type doping), positive concentrations indicate holes (p-type doping).

is there use a kpoints on a regular k-point grid and not along high-symmetry lines in all amset calculations

The input to all amset calculations should be a calculation on a regular (uniform) k-point mesh and not a calculation along high-symmetry lines.

Best,
Alex

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Dear Alex,
thank you very much for your patient answer, I have a little doubt about the third question, since all the calculaion use a regular (uniform) k-point mesh, so all kpoints are weighted. when will ’ zero_weighted_kpoints’ be used?
Best,
zhenqing

Hi Zhenqing,

You can set the zero weighted k-points as a more dense regular mesh (rather than a line mode path). This allows you to do dense uniform (regular) meshes at lower cost than doing the same fully weighted dense mesh.

Best,
Alex

Dear Alex,
Thank you very much for your reply!
Best,
zhenqing