What can be understood from first-principles calculations.
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.)
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