Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, 184430- p.Article in journal (Refereed) Published
Two different methods for the modeling of a magnetically disordered CrN stateusing a supercell approach are investigated. They are found to give equivalentresults of the total energy, being also similar to results obtained with an effectivemedium approach. Furthermore, CrN is shown to be better described using aLDA+U framework for the treatment of electron-electron correlations as comparedto GGA or LDA calculations. Modeling the cubic paramagnetic phase with ourmodels for magnetic disorder and considering the strong electron correlations, thetemperature and pressure induced phase transitions in CrN can be explained.
Place, publisher, year, edition, pages
American institute of physics , 2010. Vol. 82, 184430- p.
CrN, magnetic disorder, nitrides, LDA+U, SQS, phase transition, chromium compounds
IdentifiersURN: urn:nbn:se:liu:diva-60439DOI: 10.1103/PhysRevB.82.184430ISI: 000291462500005OAI: oai:DiVA.org:liu-60439DiVA: diva2:356618