Sökning: "first-principle calculations"
Visar resultat 1 - 5 av 39 avhandlingar innehållade orden first-principle calculations.
1. Surface Vibrational and Electron Spectroscopy - Experiments and first-principle calculations
Sammanfattning : This work deals with interpretation of experimental surface spectroscopic data with the aid of first-principle calculations. Surface infrared reflection-absorption spectra as well as spectra from the electron spectroscopic methods photoemission and X-ray absorption are considered. LÄS MER
2. Density Functional Theory Calculations for Graphene-based Gas Sensor Technology
Sammanfattning : Nowadays, electronic devices span a diverse pool of applications, especially when getting smaller and smaller satisfying the more than Moore paradigm. To further develop this, studies focusing on material design toward electronic devices are crucial. LÄS MER
3. Nitrogen and Water in High Temperature Corrosion - Insights from First Principle Calculations
Sammanfattning : Service life-time of alloys used in high temperature applications is often limited by corrosion. FeCrAl(Re) alloys are partially designed to form a protective α-alumina oxide scale at elevated temperatures in order to mitigate further oxidation. LÄS MER
4. Physics of Strong Correlations in Electronic Structure and Model Calculations
Sammanfattning : Using field theoretical methods models of strongly correlated electrons have been investigated. Application to electronic structure calculations has been made. LÄS MER
5. Gilbert damping of doped permalloy from first principles calculations
Sammanfattning : The dynamic process of how fast a spintronic device can be switched from one state to another is characterized by the Gilbert damping parameter. It has been found that the Gilbert damping along with other intrinsic properties in permalloy, can be tuned by different dopants and doping concentration. LÄS MER