Sökning: "vacancy formation energy"

Visar resultat 1 - 5 av 29 avhandlingar innehållade orden vacancy formation energy.

1. 1. Electronic Structure Calculations of Point Defects in Semiconductors

   Författare :Andreas Höglund; Susanne Mirbt; Alison Mainwood; Uppsala universitet; []
   Nyckelord :Physics; electronic structure calculations; point defects; semiconductor; formation energy; equilibrium solubility limit; thermodynamic equilibrium concentration; transfer levels; negative-U; 110 surface; diffusion; activation energy; solar cells; Fysik;

   Sammanfattning : In this thesis point defects in semiconductors are studied by electronic structure calculations. Results are presented for the stability and equilibrium concentrations of native defects in GaP, InP, InAs, and InSb, for the entire range of doping conditions and stoichiometry. LÄS MER

3. 2. Density functional study of mono-vancacies in metals and austenitic steel alloys

   Författare :Delczeg Lorand; Vitos Levente; Korzhavyi Pavel; Ann E. Mattsson; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; atomic defects; metalls; alloys; vacany; vacancy formation energy;

   Sammanfattning : Trough the following pages a comprehensive study of open structures will be shown, including mono-vacancy calculations and open surfaces. These are electronic structure calculations using density functional theory within the exact muffin tin method. LÄS MER

4. 3. The many-electron energy in density functional theory : from exchange-correlation functional design to applied electronic structure calculations

   Författare :Rickard Armiento; Göran Grimvall; Jens K. Nörskov; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik;

   Sammanfattning : Att förutsäga egenskaper hos material och kemiska system är en viktig komponent för teoretisk och teknisk utveckling i fysik, kemi och biologi. Ett systems egenskaper styrs till stor del av dess elektrontillstånd. Datorprogram som baseras på täthetsfunktionalsteori kan beskriva elektronkonfigurationer mycket noggrant. LÄS MER

5. 4. Molecular Dynamics Studies of Low-Energy Atom Impact Phenomena on Metal Surfaces during Crystal Growth

   Författare :Dragan Adamovic; Peter Münger; Thomas Michely; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular dynamics simulations; Low energy Ion irradiation; Atomistic processes; Thin film growth; Physics; Fysik;

   Sammanfattning : It is a well-known fact in the materials science community that the use of low-energy atom impacts during thin film deposition is an effective tool for altering the growth behavior and for increasing the crystallinity of the films. However, the manner in which the incident atoms affect the growth kinetics and surface morphology is quite complicated and still not fully understood. LÄS MER

7. 5. Mechanistic Approach to Corrosion of Zirconium by Water - A First Principle Study

   Författare :Mikaela Lindgren; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; zirconium; hydrogen pick-up; corrosion; oxygen vacancy; DFT;

   Sammanfattning : Zirconium and zirconium oxides are of major technological importance. There are broad applications for these materials, from fuel cell electrolyte to semiconductors and in hip-implants. In nuclear power plants, zirconium alloys are widely used as cladding material to contain the fission fuel in the reactor cores. LÄS MER