Linear Regression Analysis in Materials Sciences

Author(s): Benjamin Obi Tayo Ph.D.

Originally published on Towards AI.

Parabolic fit of the conduction band of MoS2 crystal.

This code performs linear regression on simulated band structure data for MoS2 crystal. The band structure of MoS2 was calculated in a previous article: Tutorial on Density Functional Theory using quantum espresso.

Figure 1: Band structure of MoS2 crystal using density function theory.

Linear regression analysis can be used to fit a parabola (degree = 2) to the conduction and valence band data in the vicinity of the K point, as shown in Figure 1. This analysis will yield important information about the electron and hole effective masses, which are key transport properties for… Read the full blog for free on Medium.

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Published via Towards AI