Sökning: "Ab initio lattice dynamics"
Visar resultat 1 - 5 av 18 avhandlingar innehållade orden Ab initio lattice dynamics.
1. Ab initio Lattice Dynamics : Hydrogen-dense and Other Materials
Sammanfattning : This thesis presents a theoretical study of materials under high pressure using ab initio lattice dynamics based on density functional theory and density functional perturbation theory using both super-cell and linear response approach. Ab initio lattice dynamics using super-cell approach is applied to compare our theoretical predictions with experimental findings. LÄS MER
2. Lattice dynamics : From fundamental research to practical applications
Sammanfattning : The reason to perform calculations in material science usually falls into one of two categories: to predict or explain the origin of material properties. This thesis covers first-principle calculations for solids at extreme conditions, from both of the two mentioned categories. LÄS MER
3. Atomistic Spin Dynamics, Theory and Applications
Sammanfattning : The topic of this Thesis is magnetization dynamics on atomic length scales. A computational scheme, Atomistic Spin Dynamics, based on density functional theory, the adiabatic approximation and the atomic moment approximation is presented. LÄS MER
4. Ultrafast spin, lattice, and electron dynamics in thin metallic films : in the terahertz, near-infrared, and extreme ultraviolet regimes
Sammanfattning : In this thesis, we studied the ultrafast spin and electron dynamics triggered by electromagnetic radiation belonging to three different regions of the electromagnetic spectrum, namely terahertz, near-infrared and extreme ultraviolet. By performing pump–probe measurements, we explored the role of the lattice in ultrafast spin and electron dynamics in metallic thin films. LÄS MER
5. Understanding Physical Reality via Virtual Experiments
Sammanfattning : In this thesis I have studied some problems of condensed matter at high pressures and temperatures by means of numerical simulations based on Density Functional Theory (DFT).The stability of MgCO3 and CaCO3 carbonates at the Earth's mantle conditions may play an important role in the global carbon cycle through the subduction of the oceanic crust. LÄS MER