I did a ab-initio calculation on MAPbI3. But, i got very small effective masses for holes and electrons [0.0033mo and 0.0064mo].Second derivatives of E-K diagram are as follows.

(d2E/dk2)electron= 73.347

d2E/dk2)hole= -143.05

I got around 10 points near CBM and VBM , from the E-k diagram which was obtained using VASP.

Then did a polynomial fit.

As i got to know from a previous forum article,i multiplied k point values by 2π/lattice constant for axis re-scaling.

Using the resulted E-K values ,i found the second derivative.

Those second derivative values were taken to calculate effective mass.

Are there any missing points in this calculation procedure..? what are the units of the 2 axis of E-k diagram..

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