Last Updated on July 20, 2023 by Editorial Team
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.
Join thousands of data leaders on the AI newsletter. Join over 80,000 subscribers and keep up to date with the latest developments in AI. From research to projects and ideas. If you are building an AI startup, an AI-related product, or a service, we invite you to consider becoming a sponsor.
Published via Towards AI