Séminaire

Mardi 28 Juin 2022 à 11h00.

The Density Functional Theory (DFT) approach in high-pressure experimental research

''Calculations based on the Density Functional Theory (DFT) have proved very useful when applied to the field of high-pressure research. The numerical simulations are sometimes the only feasible way to study the properties of materials, for example in systems under such extreme compression that may only with difficulty be reached in the laboratory (or not be reached at all). In other cases, pressure as well as other conditions can be applied and controlled more easily in the simulations than in the actual experiment. The DFT can thus be used as a predictive tool, providing important qualitative and quantitative information regarding electrical and elastic properties, vibration frequencies, thermodynamic properties, as well as structural properties including structural stability (or instability) and phase transitions. I will present several examples, such as the graphite fluorides CxF, the SixGe1-x alloys and other types of structures that show how the combined use of DFT and experimental results can help solve problems and shed light on the behaviour of materials at high pressure.''