Calculating the effective mass

Queries about input and output files, running specific calculations, etc.


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hat343
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Calculating the effective mass

#1 Post by hat343 » Tue Nov 22, 2016 7:29 am

Dear all,

Can someone let me know what is the correct procedure of calculating the effective mass using the band structure? To be specific once I obtain the band structure, how do I determine the range of data points that I want to fit my parabola into? Also suppose that the points where not exactly symmetric about the high symmetry point, i.e. the assumed parabola is not symmetric, how can the fitting be done? For example for L-G-X do I just consider the L-G branch and the G-X branches separately and do a fit by assuming the shape will be a perfect parabola about G?

Thanks...

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Re: Calculating the effective mass

#2 Post by support_vasp » Thu Sep 12, 2024 6:53 am

Hi,

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