Transport properties
Theory & Simulation (Theory & Simulation )
- Electronic quantum charge transport through junctions at the nanoscale, molecular contacts, 1D and 2D systems, bulk heterostructures; Green’s function Landauer formalism and Wannier functions - based implementation for efficient transport calculations on realistically complex quantum contacts and functionalized systems.
- Spin-dependent conductivities for spintronics applications; magnetic molecular spin valves and extended heterostructures; electronic transverse transport, anomalous, spin-, inverse spin-Hall effect, Nerst effect, spin-orbit torque, topological transport.
- Thermal transport, Seebeck coefficients, semiclassical Boltzmann transport equation solved through Wannier interpolation of band energies and their derivative, phonon scattering, heat conduction through collective phonon excitations, screening of thermoelectrics from homogeneous bulk systems to possibly functionalized 1D and 2D quantum systems.
Keywords: electronic and thermal conductivities, Seebeck coefficients, thermoelectrics, electronic transverse transport, anomalous, spin-, inverse spin-Hall effect, Nerst effect, spin-orbit torque, topological transport, nanoscale junctions, molecular contacts, 2D systems, ballistic transport, spin-dependent electronic conductivity through heterostructures.
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Instruments datasheets
ICN2
Spain
SIESTA
UMIL
Italy
TRANSIESTA
UMIL
Italy
EXTENDED-HUBBARD MODULE
Resonant tunneling transport at the mesoscale for correlated systems, including on-site interaction and long range Coulomb repulsion. Conductance spectrum as a function of the temperature. Example of application: nm-long arrays of defects in bulk systems (es. point defects in silicon), Quantum simulators of hubbard systems.
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Also consider
Theory & Simulation
SGSEP Structural and ground-state electronic properties
This technique offers the possibility of simulating structural and electronic properties based on the electronic ground state, including electronic charge analysis, energetics of formation, structural and vibrational properties; IR, Raman, EPR, NMR, core-level XAS & XPS, STM & AFM.
Theory & Simulation
AMM Atoms and molecules in motion
This technique offers the possibility of performing molecular dynamics at finite temperature via DFT calculations as well as empirical potentials, modeling temperature activated processes (NEB and metadynamics), simulating complex environments via QM/MM and implicit solvation models.
Theory & Simulation
MP Magnetic properties
This techniques offers the possibility of modeling: (a) ground-state properties of magnetic systems; (b) Spin-orbit related properties (topological and Chern insulators, Rashba and Dresselhaus effect, ...); (c) Magneto-chiral spectra (magneto-chiral dichroism).
