Electronic structure and vibrational properties in cobalt-based full-Heusler compounds: A first principle study of Co2MnX (X=Si, Ge, Al, Ga)

Theoretical investigations of Co2Mn1-Cr Sn and Co2MnSn1-Si pseudo-ternary alloys: First principles calculations

“…This trend is opposite to our previous work [38] where the lattice constant increases as a function of x in the Fe 2 MnSi 1À x Ge x alloys. The theoretical lattice constant is in agreement with the reported values to within 0.04% for Co 2 MnSi compound [34,35,39]. The bulk modulus increases with increasing y for Co 2 MnSn 1À y Si y and x for Co 2 Mn 1À x Cr x Sn alloys, respectively.…”

“…Then the calculated total energies were fitted to Murnaghan's equation of state [33] to obtain the ground-state properties. In Table 1, we report our calculated equilibrium lattice constant, along with the bulk modulus and Curie temperature (T c ), compared with the available experimental and theoretical results [34][35][36][37]. It is clearly seen from Table 1 that the lattice constant vary quadratically as function of composition y for Co 2 MnSn 1À y Si y alloys and is approximately constant for Co 2 Mn 1À x Cr x Sn alloys.…”

“…[34] 0 [34] Due to the smaller number of 3d electrons in Cr compared to Mn, the partial substitution of Cr with Mn can be seen as doping the system with holes that can bring changes in structural, magnetic, and transport properties [19]. However, substituting Cr for Mn in Co 2 Mn 1 À x Cr x Sn resulted in the reduction of the total magnetic moments (see Fig.…”

Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

“…We have found that the magnetic moment of the Mn atom is much higher than those of the other atomic constituents. We have also observed that the magnetic moments calculated with GGA + U are greater than those calculated with GGA as well as those previously obtained for the Co 2 MnSi compound [4,25,26,29]. The local moment of the Si atom is negligibly small and aligned antiparallel to the Co, Ni and Mn moments.…”

“…The theoretically calculated ground state properties of this compound at zero pressure and ambient temperature for its different phases are given in Table 1. Because there are, to the best of our knowledge, no comparable studies of this compound in the literature, we compare our results to previously reported theoretical data on the Co 2 MnSi compound [4,25,26]. Based on the good agreement between the present calculated values and the theoretical results for Co 2 MnSi obtained from the literature, we believe that our calculations of the structural properties of the three structural phases are reliable, and we encourage future experimental work to corroborate our calculated results.…”