Change search
ReferencesLink to record
Permanent link

Direct link
Transmission through correlated CunCoCun heterostructures
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
Show others and affiliations
2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, no 5, 054431Article in journal (Refereed) Published
Abstract [en]

We propose a method to compute the transmission through correlated heterostructures by combining density functional and many-body dynamical mean field theories. The heart of this combination consists in porting the many-body self-energy from an all electron basis into a pseudopotential localized atomic basis set. Using this combination we study the effects of local electronic interactions and finite temperatures on the transmission across the Cu4CoCu4 metallic heterostructure. It is shown that as the electronic correlations are taken into account via a local but dynamic self-energy, the total transmission at the Fermi level gets reduced (predominantly in the minority-spin channel), whereby the spin polarization of the transmission increases. The latter is due to a more significant d-electron contribution, as compared to the noncorrelated case in which the transport is dominated by s and p electrons.

Place, publisher, year, edition, pages
2015. Vol. 92, no 5, 054431
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-167143DOI: 10.1103/PhysRevB.92.054431ISI: 000362210600005ScopusID: 2-s2.0-84941085962OAI: diva2:813147
EU, FP7, Seventh Framework Programme, 618082Swedish Research Council

QC 20151102. Updated from manuscript to article in journal.

Available from: 2015-05-21 Created: 2015-05-21 Last updated: 2015-11-25Bibliographically approved
In thesis
1. Electronic structure studies and method development for complex materials
Open this publication in new window or tab >>Electronic structure studies and method development for complex materials
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Over the years electronic structure theory has proven to be a powerful method with which one can probe the behaviour of materials, making it possible to describe and predict material properties. The numerical tools needed for these methods are always in need of development, since the desire to calculate more complex materials pushes this field forward. This thesis contains work on both this implementational and developmental aspects.

It begins by reviewing density functional theory and dynamical mean field theory, with the aim of merging these two methods. We point out theoretical and technical issues that may occur while doing this. One issue is the Padé approximant, which is used for analytical continuation. We assess the approximant and point out difficulties that can occur, and propose and evaluate methods for their solution.

The virial theorem is assessed within the framework of density functional theory merged with many-body methods. We find that the virial theorem is extended from its usual form, and confirm this by performing practical calculations.

The unified theory of crystal structure for transition metals has been established a long time ago using early electronic structure calculations. Here we implement the first- principles exact muffin-tin orbitals method to investigate the structural properties of the 6d transition metals. The goal of our study is to verify the existing theory for the mostly unknown 6d series and the performance of the current state-of-the art in the case of heavy d metals. It is found that these elements behave similarly to their lighter counterparts, except for a few deviations. In these cases we argue that it is relativistic effects that cause this anomalous behaviour. Palladium is then studied, taking many-body effects into account. We find that we can reproduce experimental photoemission spectra by these methods, as well as the Fermi surface.

The thesis ends with an investigation of the stacking fault energies of the strongly correlated metal cerium. In addition to providing the first ab-initio stacking fault data for the two cubic phases of Ce, we discuss how these results could have an impact on the interpretation of the phase diagram of cerium


Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2015. 92 p.
electronic structure theory, density functional theory
National Category
Other Materials Engineering
Research subject
Materials Science and Engineering
urn:nbn:se:kth:diva-167109 (URN)978-91-7595-591-9 (ISBN)
Public defence
2015-06-09, F3, Lindstedtsvägen 26, KTH, Stockholm, 10:00 (English)

QC 20150522

Available from: 2015-05-22 Created: 2015-05-21 Last updated: 2015-05-22Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Östlin, AndreasVitos, Levente
By organisation
Applied Material Physics
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
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

Altmetric score

Total: 23 hits
ReferencesLink to record
Permanent link

Direct link