Theory of the ferromagnetism in Ti1-xCrxN solid solutions

• 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.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

TiN

CrN

TiCrN

solid solutions

first-principles

magnetic interactions

ferromagnetism

electronic structure

Magnetism

Magnetism

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art (ämneskategori)