We will introduce the target of analysis, the physical property information obtained, and examples of analysis.
Analysis targets (Information such as composition and crystal structure is required for calculations)
? The main analysis targets are systems with periodicity, such as crystals.
? Calculations for systems with amorphous structures, surfaces, and interfaces are also possible.
Obtained physical property information
? Crystal structure parameters (lattice constants, atomic arrangements, etc.)
? Electronic structure and spin states (charge distribution, band structure, Fermi surface, magnetic moments, etc.)
? Chemical bonding states such as covalent bonds and ionic bonds
? Stable structures and defect formation energies when lattice defects such as atomic substitutions and vacancies are present
? Formation energies and atomic arrangements of surfaces and interfaces
? Information related to chemical reactions, such as activation energies and structures of intermediates
? Electronic response characteristics such as dielectric functions, electrical resistivity, and Seebeck coefficients
? Thermodynamic quantities of solids, such as specific heat
? Various spectroscopic spectra (XPS, XAFS, etc.)