With this techniques, magnetic properties of materials can be modeled with state-of-the-art techniques based on first-principles modeling of the electronic structure of the system. The quantum mechanical description of the electrons involved is based on the density functional theory (DFT) formulation of quantum mechanics. This techniques allows the simulation of bulk materials, nanostructres, surfaces, 2-dimensional materials.
Here we provide a list of the magnetic properties that can be simulated via this technique. They include:
- Simulation of ground-state properties of magnetic systems: simulation of multicomponent magnetic one-, two- and three-dimensional solids, including hyperfine fields; simulation of collinear and non-collinear magnetism, determination of exchange parameters.
- Simulation of spin-orbit related properties: topological and Chern insulators, Rashba and Dresselhaus effect, magnetic anisotropies, Dzyaloshinskii-Moriya interaction.
- Simulation of magneto-chiral spectra: simulation of magneto-chiral dichroism.
Collinear and non collinear spin polarized calculations, spin orbit effects
ICN2
Spain
SIESTA
Magnetic properties of materials
Spin-orbit interactions
Topological insulators
Magnetic proximity effects
Magnetic order and interactions in materials
Magnetic anisotropy
Spin dynamics
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CNR-ISM
Italy
Yambo
Yambo is a general purpose tool for theoretical spectroscopy. The code can perform several kind of calculations (https://www.yambo-code.eu/about/). Among these there is the simulation of the magnetic and spin properties of materials. Yambo works in a fully spinorial basis and can include the effect of spin-orbit and time-dependent as well as static magnetic fields.
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no
JÜLICH
Germany
FLEUR
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UMIL
Italy
Quantum ESPRESSO
Spin-polarized calculations, surfaces of magnetic materials, molecules, and metallic nanosystems. Examples of application: ultrathin surface oxides; spinterfaces formed by a magnetic substrate and an organic molecular layer.
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no
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UMIL
Italy
SIESTA
Spin polarized calculations of bulk magnetic materials, surfaces and interfaces including up to thousands of atoms. Spin density and magnetic patterns, spin polarized electronic properties including spin-orbit effects. Magnetic anisotropy. Examples of application: spinterfaces formed by a magnetic substrate and an organic molecular layer.
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.
When X-ray absorption is measured with circularly/linearly polarized x-rays, spin and angular momenta can be determined in ferromagnetic/antiferromagnetic systems, respectively. Dichroic effects arise by the difference between spectra measured with different helicity/polarization orientation of the X-ray photons.
This technique offers the possibility of modeling electronic quantum charge transport (Green’s function Landauer formalism), spin-dependent conductivities for spintronics applications, as well as thermal transport (Seebeck coefficients, semiclassical Boltzmann transport equation, ...).
XPS is a surface spectroscopic technique for quantitative measurements of the elemental composition or stoichiometry and the chemical state of the present elements, like their oxidation state and chemical bonds. XPS is highly surface sensitive, giving chemical and binding energy information from the a narrow region close to the surface.
XRD provides non-destructive information on the structural order of a material. At large scattering angles XRD permits to identify different crystal phases and to quantify lattice distances and crystalline volume fractions. At low angles of incidence the surface roughness of a single crystal and the thickness of a deposition layer can be obtained.
