Sökning: "band-structure calculations"

Visar resultat 1 - 5 av 51 avhandlingar innehållade orden band-structure calculations.

1. 1. Inverted Zintl phases and ions - A search for new electronic properties

   Författare :Martin Lindsjö; KTH; []
   Nyckelord :Zintl phases; Zintl ions; inorganic clathrates; bismuth polycations; ab initio calculations; band structure;

   Sammanfattning : .... LÄS MER

3. 2. Theoretical Investigations of Selected Heavy Elements and Metal-hydrogen Systems by Means of Electronic Structure Calculations

   Författare :Per Andersson; Manuel RichterI; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; actinides; metal-hydrogen systems; DFT; band structure; non-commensurate magnetism; Fysik; Physics; Fysik; fysik; Physics;

   Sammanfattning : Using ab initio electronic structure calculations based on density functional theory the crystal, electronic and magnetic structures of selected materials have been investigated. The materials which are the subjects of these investigations can be divided into two groups. LÄS MER

4. 3. Electronic Structure Calculations: Materials with Weak and Strong Correlations

   Författare :Krister Karlsson; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; photoemission spectroscopy; band structure calculations;

   Sammanfattning : This thesis is devoted to studies of various electronic properties which can be extracted from photoemission spectroscopy. Both weakly and strongly correlated systems are discussed, ranging from free electron metal surfaces to strongly correlated copper oxide compounds. LÄS MER

5. 4. Theoretical study of electronic structure and optical properties of semiconductor nanostructures

   Författare :Martin Persson; Fasta tillståndets fysik; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; nanowire superlattices; nanostructures; band structure; wavefunctions; III-V materials; optical properties; Halvledarfysik; Semiconductory physics; Fysicumarkivet A:2004:Persson; Tight-binding theory; nanocrystals; nanowires;

   Sammanfattning : In this thesis, the electronic structure and optical properties of semiconductor nanostructures are studied theoretically. Three types of nanostructures have been studied, silicon nanocrystals, free-standing III-V nanowires and free-standing GaAs/AlGaAs nanowire superlattices. LÄS MER

7. 5. Formation stability and electronic structure of surfaces and interfaces from first principles

   Författare :Jochen Rohrer; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; band structure; van der Waals interaction; electronic structure; graphane; graphene; atomic structure; growth; thin film; interface; density functional theory; CVD; Alumina; nucleation;

   Sammanfattning : This thesis deals with two closely interwoven aspects of first-principle(density functional theory) materials modeling:(1)~prediction of atomic structure & chemical composition,and (2)~prediction of electronic properties.In the first part, we focus on atomic structure (AS) and chemical composition (CC) of surface and interface systems. LÄS MER