Change search
ReferencesLink to record
Permanent link

Direct link
Materials Engineering Using Density Functional Theory
KTH, Superseded Departments, Materials Science and Engineering.
2004 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

This doctoral thesis presents density functionalcalculations applied in several domains of interest in solidstate physics and materials science. Non-collinear magnetismhas been studied both in an artificial multi-layer structure,which could have technological relevance as a magnetic sensordevice, and as excitations in 3d ferromagnets. The intricatebulk crystal structure of γ-alumina has been investigated.An improved embedded cluster method is developed and applied tostudy the geometric and electronic structures and opticalabsorption energies of neutral and positively charged oxygenvacancies in α-quartz. Ab initio total energycalculations, based on the EMTO theory, have been used todetermine the elastic properties of Al1-xLixrandom alloys in the face-centered cubiccrystallographic phase. The obtained overall good agreementwith experiment demonstrates the applicability of the quantummechanics formulated within the framework of the DensityFunctional Theory for mapping the structural and mechanicalproperties of random alloys against chemical composition.

Place, publisher, year, edition, pages
Stockholm: Materialvetenskap , 2004. , viii, 59 p.
Keyword [en]
condensed matter, electricity and magnetism
URN: urn:nbn:se:kth:diva-3809ISBN: 91-7283-799-3OAI: diva2:9663
Public defence
Available from: 2004-06-10 Created: 2004-06-10

Open Access in DiVA

fulltext(517 kB)1015 downloads
File information
File name FULLTEXT01.pdfFile size 517 kBChecksum SHA-1
Type fulltextMimetype application/pdf

By organisation
Materials Science and Engineering

Search outside of DiVA

GoogleGoogle Scholar
Total: 1015 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Total: 429 hits
ReferencesLink to record
Permanent link

Direct link