Electronic Properties Tutorials¶
In the present section, we introduce the most common operations supported on our platform for performing electronic structure computations on materials, implemented through the Density Functional Theory model.
Band Structure¶
We review the procedure for computing the electronic band structure of crystalline samples in this tutorial.
Band Gap¶
The calculation of the band gap is explained here.
Density of States¶
We also offer instructions on how to evaluate the electronic Density of States under this other tutorial page.
Charge Density Mesh¶
Finally, we conclude our review of the electronic properties of materials by covering a tutorial page dedicated to the computation of the Electronic Charge Density Mesh.
Fermi Surface¶
We review the steps involved in the calculation and visualization of the Fermi Surface of metallic crystalline samples such as copper under this page.
HSE Calculations¶
In other tutorial, we demonstrate how the use of the hybrid HSE functional can yield more accurate results for the example case of a band-gap computation with VASP.
A similar Band Gap calculation with Quantum ESPRESSO is available here. And for the Band Structure - in this tutorial.
GW Calculations¶
This tutorial illustrates how the results for the Band Gap can be more accurate through the use of the GW Approximation.
Valence Band Offset¶
We show how to calculate the valence band offset for a heterostructure using the potential lineup method in this tutorial.
DFT+U calculation and Hubbard Parameters¶
In this tutorial we show how to perform DFT+U calculation in Quantum Espresso. We also show calculation of Hubbard parameters from the first principles.
Spin-magnetic bandstructure calculation¶
This tutorial describes spin-magnetic bandstructure calculation of nickel using Quantum Espresso.
Spin-orbit coupling calculation using QE¶
In this tutorial, we present bandstructure calculation of topological insulating Bi2Se3 with incorporating spin-orbit coupling effect using Quantum ESPRESSO.