JOURNAL ARTICLE

Electronic correlation effects in the Cr2GeC Mn+1AXn phase

Maurizio Mattesini, Martin Magnuson
Journal of Physics. Condensed Matter: An Institute of Physics Journal 2013 January 23, 25 (3): 035601
23221111
The magnetic properties, electronic band structure and Fermi surfaces of the hexagonal Cr(2)GeC system have been studied by means of both generalized gradient approximation (GGA) and the +U corrected method (GGA + U). The effective U value has been computed within the augmented plane wave theoretical scheme by following the constrained density functional theory formalism of Anisimov and Gunnarsson (1991 Phys. Rev. B 45 7570-74). On the basis of our GGA + U calculations, a compensated antiferromagnetic spin ordering of Cr atoms has been found to be the ground-state solution for this material, where a Ge-mediated super-exchange coupling is responsible for an opposite spin distribution between the ABA stacked in-plane Cr-C networks. Structural properties have also been tested and found to be in good agreement with the available experimental data. Topological analysis of Fermi surfaces has been used to qualitatively address the electronic transport properties of Cr(2)GeC, and found an important asymmetrical carrier-type distribution within the hexagonal crystal lattice. We conclude that an appropriate description of the strongly correlated Cr d electrons is an essential issue for interpreting the material properties of this unusual Cr-based MAX phase.

Full Text Links

Find Full Text Links for this Article

Discussion

You are not logged in. Sign Up or Log In to join the discussion.

Related Papers

Remove bar
Read by QxMD icon Read
23221111
×

Save your favorite articles in one place with a free QxMD account.

×

Search Tips

Use Boolean operators: AND/OR

diabetic AND foot
diabetes OR diabetic

Exclude a word using the 'minus' sign

Virchow -triad

Use Parentheses

water AND (cup OR glass)

Add an asterisk (*) at end of a word to include word stems

Neuro* will search for Neurology, Neuroscientist, Neurological, and so on

Use quotes to search for an exact phrase

"primary prevention of cancer"
(heart or cardiac or cardio*) AND arrest -"American Heart Association"