Electronic Properties Tutorials

This section covers electronic structure calculations on the Mat3ra platform, implemented through Density Functional Theory (DFT). The tutorials demonstrate how to compute band structures, band gaps, density of states, and related properties using Quantum ESPRESSO and VASP.

Standard DFT Calculations

Tutorial	Property	Software
Band structure	Electronic band structure	QE
Band gap	Band gap	VASP
Density of states	Electronic DOS	QE
Charge density mesh	Charge density	QE
Fermi surface	Fermi surface	QE
Valence band offset	Valence band offset	QE
Effective screening medium	ESM potential/charge profiles	QE

Beyond Standard DFT

These tutorials use advanced functionals or many-body methods for improved accuracy, particularly for band gap predictions.

Tutorial	Method	Software
HSE band gap (VASP)	Hybrid HSE functional	VASP
HSE band gap (QE)	Hybrid HSE functional	QE
HSE band structure (QE)	Hybrid HSE functional	QE
GW band gap (VASP)	GW approximation	VASP
GW band structure, full freq. (QE)	GW full frequency	QE
GW band structure, plasmon pole (QE)	GW plasmon pole	QE

Spin and Magnetic Properties

Tutorial	Method	Software
Hubbard U correction	DFT+U	QE
Spin-magnetic band structure	Spin-polarized DFT	QE
Spin-orbit coupling	SOC	QE