Electronic Structure, Model Hamiltonians¶
TlH (thallium hydride) Spin-Orbit Coupling
Keywords: ADF, DFT, heavy elements, relativistic hamiltonian, spin-orbit coupling, spinors, energy level splitting, spin magnetization, atomization energy
Spin Coupling in Fe4S4 Cluster
Keywords: ADF, DFT, spin-unrestricted, high-spin states, spin-flip, broken symmetry, spin density
Closing the band gap of a 2D semiconductor with an electric field
Keywords: BAND, electric field, vector field, band gap, semiconductor
Benzene molecule in a magnetic field
Keywords: BAND, magnetic field, vector field, magnetic current, streamlines