Theory of the ferromagnetism inTi1−xCrxNsolid solutions

Abstract

First-principles calculations are used to investigate the magnetic properties of Ti 1−x Cr x N 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 Յ 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 Cr d states with t 2g symmetry while it increases the polarization of Cr d states with e g symmetry, both changes working in favor of ferromagnetism.

Magnetic nanoscale laminates with tunable exchange coupling from first principles

“…For instance, the cubic Ti 0.5 Cr 0.5 N solid solution with an experimental Curie temperature between 140 and 170 K, 30,31 was recently calculated to have an energy difference between the FM and DLM states of 0.041 eV per magnetic atom. 32 This is close to the result presented here for the chemically disordered state [see Fig. 3(b)].…”

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

“…We used the SQS method in a study of the bulk modulus of the paramagnetic phase of CrN ͑Ref. 41͒ as well as to get a CrN reference energy in a study of Ti 1−x Cr x N. 42 However the reliability of the method was questioned in Ref. 43.…”

Theoretical and experimental study of metastable solid solutions and phase stability within the immiscible Ag-Mo binary system

“…In these solid solutions, substitution of host metal lattice atoms by a second element induces local variations in atomic size and electronic configuration, which along with the configuration of the substitutional atoms in the host lattice affects strain at nanometer length scale, charge distribution and electronic density of states. These phenomena are leveraged to design new materials with tailormade phase stability, 9 decomposition pathways, 10 optical, 11 magnetic, 12 and mechanical 13 properties of the solid solution.…”