LCAO Calculations of Perfect-Crystal Properties

摘要: In this chapter perfect-crystal properties are considered: the analysis of chemical bonding on basis population analysis; one-electron and properties, defined by total energy its derivatives; magnetic ordering in crystals. We demonstrate that use hybrid exchange-correlation functional allows reproducing equilibrium volumes structural, electronic, dielectric, vibrational paraelectric cubic three ferroelectric (tetragonal, rhombohedral, orthorhombic) BaTiO3 phases good agreement with existing experimental data. It is also shown first-principles LCAO approach thermodynamic calculation, providing valuable information low-temperature behavior not easy to obtain techniques. The efficiency method quantum mechanics–molecular dynamics interpretation X-ray absorption illustrated using perovskite ReO3 examples.