Theory of the ferromagnetism in Ti1-xCrxN solid solutions
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 5, 054408- p.Article in journal (Refereed) Published
First-principles calculations are used to investigate the magnetic properties of Ti1‑xCrxN solid solutions. We show that the magnetic interactions between Cr spins that favor antiferromagnetism in CrN is changed upon alloying with TiN leading to the appearance of ferromagnetism in the system at approximately x≤0.50 in agreement with experimental reports. Furthermore we suggest that this effect originates in an electron density redistribution from Ti to Cr that decreases the polarization of Crd states with t2g symmetry while it increases the polarization of Crd states with eg symmetry, both changes working in favor of ferromagnetism.
Place, publisher, year, edition, pages
2010. Vol. 82, no 5, 054408- p.
TiN, CrN, TiCrN, solid solutions, first-principles, magnetic interactions, ferromagnetism, electronic structure
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:liu:diva-60441DOI: 10.1103/PhysRevB.82.054408OAI: oai:DiVA.org:liu-60441DiVA: diva2:356624
Original Publication: Björn Alling, Theory of the ferromagnetism in Ti1-xCrxN solid solutions, 2010, Physical Review B Condensed Matter, (82), 5, 054408. http://dx.doi.org/10.1103/PhysRevB.82.054408 Copyright: American Physical Society http://www.aps.org/2010-10-132010-10-132012-08-13