First-principles study of the preference for zinc-blende or rocksalt structures in FeN and CoN

Nonmagneticγ″-FeNthin films epitaxially grown on Cu(001): Electronic structure and thermal stability

“…The calculated bands agree with previous results obtained using a different method of calculation. 29,30 The calculation of the variation in the total energy of the ␥Љ-FeN phase versus the total magnetic moment of the system ͑Fig. 6, right panel͒ clearly shows a nonferromagnetic behavior in agreement with other previous results.…”

“…6, right panel͒ clearly shows a nonferromagnetic behavior in agreement with other previous results. 29 Ex situ Kerr magnetization measurements of ␥Љ-FeN films grown on Cu ͑001͒ confirms the nonferromagnetic character of the structure. Furthermore, the fcc arrangement of the iron atoms in the zinc-blende structure makes it incompatible with a noncomplex antiferromagnetic arrangement due to the geometry related magnetic frustration.…”

“…Theoretical calculations carried out for both compounds indicate that the sodium chloride phase is not stable. 29,30 Suzuki et al 31 showed that a pure fcc ZB structure with a 1:1 Fe:N composition can be formed by dc reactive sputtering of N 2 at low temperature. We confirm here these results concerning the stability of ͑␥Љ-FeN͒.…”

First-Principles Calculations on Phase Transition and Elastic Properties of CoN

“…Our calculated equilibrium lattice parameters a 0 , elastic constants C ij , bulk modulus B 0 and its derivative B 0 of CoN at zero pressure and zero temperature are listed in Table I. It is demonstrated that our calculated results are in satisfactory agreement with the experimental data [9][10][11] and other theoretical results [15]. Table I show the large difference between C11 values of RS and ZB CoN because the elastic constant C 11 represents elasticity in length.…”

“…However, to the best of our knowledge, though the CoN has been well known for a long time, its theoretical study is still few, except a few of density function theory calculations on CoN were carried out [14,15], for example Liu reports systematic results from ab initio calculations with density functional theory on three cubic structures, zinc blende (zb), rocksalt (rs) and cesium chloride (cc), of the ten 3d transition metal nitrides [16]. Many experimental phenomena could not be explained completely.…”