Thermodynamics and structures of oxide crystals by a systematic set of first principles calculations

摘要: When first principles calculations are systematically made with high numerical accuracy, they can be successfully combined statistical thermodynamics in order not only to “reproduce” the experimental data but also “predict” as-yet-unknown structures and properties. Lattice dynamics used compute temperature dependence of thermodynamical quantities such as free energy. The products pathways phase transitions analyzed on basis information imaginary phonon modes. Cluster expansion technique take account crystalline solutions. Ground state within a given lattice model well thermostatistical solutions or disordered compounds investigated. Such approaches require large set calculations, which has become possible recently. In this article few examples using methods given. They include ZrO2, Ga2O3, Bi2O3, CO2, spinel oxides, SnO2−x.