Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN

• 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.

Nyckelord

CrN

magnetic disorder

nitrides

LDA+U

SQS

phase transition

chromium compounds

Magnetism

Magnetism

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