Search for dissertations about: "first-principle calculations"

Showing result 1 - 5 of 38 swedish dissertations containing the words first-principle calculations.

  2. 1. Surface Vibrational and Electron Spectroscopy - Experiments and first-principle calculations

    Author : Martin Andersson; Kemisk fysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; gränsskikt; anharmonicity; Ytkemi; Surface and boundary layery chemistry; adsorbates; metal surface; density functional theory; first-principle calculations; electron spectroscopy; reflection-absorption infrared spectroscopy; vibrational spectroscpy;

    Abstract : 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. READ MORE

  4. 2. Density Functional Theory Calculations for Graphene-based Gas Sensor Technology

    Author : Karim Elgammal; Anna Delin; Giuseppe Iannaccone; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; graphene; ab-initio; humidity; carbon dioxide; substrate; DFT; vdW; first-principle; simulation; calculations; Fysik; Physics;

    Abstract : 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. READ MORE

  5. 3. Nitrogen and Water in High Temperature Corrosion - Insights from First Principle Calculations

    Author : Vedad Babic; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; DFT; alumina; nitridation; corrosion; chromia; hydrogen;

    Abstract : 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. READ MORE

  6. 4. Physics of Strong Correlations in Electronic Structure and Model Calculations

    Author : Urban Lundin; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; Strongly correlated electrons; Electronic structure calculations; Fysik; Physics; Fysik; fysik; Physics;

    Abstract : Using field theoretical methods models of strongly correlated electrons have been investigated. Application to electronic structure calculations has been made. READ MORE

  7. 5. Gilbert damping of doped permalloy from first principles calculations

    Author : Fan Pan; Lars Bergqvist; Peter Svedlindh; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Gilbert damping; DFT; Permalloy; SPR-KKR; Spin stiffness; Fysik; Physics;

    Abstract : 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. READ MORE