Half-Metallicity and Magnetism of the Quaternary Heusler Compound TiZrCoIn1−xGex from the First-Principles Calculations

Abstract

The effects of doping on the electronic and magnetic properties of the quaternary Heusler alloy TiZrCoIn were investigated by first-principles calculations. Results showed that the appearance of half-metallicity and negative formation energies are associated in all of the TiZrCoIn1−xGex compounds, indicating that Ge doping at Z-site increases the stability without damaging the half-metallicity of the compounds. Formation energy gradually decreased with doping concentration, and the width of the spin-down gap increased with a change in Fermi level. TiZrCoIn0.25Ge0.75 was found to be the most stable half-metal. Its Fermi level was in the middle of the broadened gap, and a peak at the Fermi level was detected in the spin majority channel of the compound. The large gaps of the compounds were primarily dominated by the intense d-d hybridization between Ti, Zr, and Co. The substitution of In by Ge increased the number of sp valence electrons in the system and thereby enhanced RKKY exchange interaction and increased splitting. Moreover, the total spin magnetic moments of the doped compounds followed the Slater–Pauling rule of Mt = Zt − 18 and increased from 2 μB to 3 μB linearly with concentration.

Special Issue on “Recent Advances in Novel Materials for Future Spintronics”

“…In this SI, Liu et al [21] predicted two new 1:1:1:1 quaternary Heusler alloys, ZrRhTiAl and ZrRhTiGa, and studied their mechanical, magnetic, electronic, and half-metallic properties via first principles. Chen et al [22] investigated the effect of main-group element doping on the magnetism, half-metallic property, Slater-Pauling rule, and electronic structures of the TiZrCoIn alloy. Feng et al [23] calculated the band structures, density of states, magnetic moments, and the band-gap of two quaternary Heusler half-metals, FeRhCrSi and FePdCrSi, by means of first principles.…”

Tuning the electronic and magnetic properties of CoZrxNb1−xFeSi alloys for spintronic and thermoelectric applications

“…The obtained results revealed that CoFeCr 0.75 V 0.25 Ge 0.5 As 0.5 has a strong half‐metallicity. The study of the TiZrCoIn doping with Ge was considered to investigate its electronic and magnetic properties [7]. The findings showed that the half metallicity has been conserved in TiZrCoIn 1− x Ge x , the stability has increased, and the total spin magnetic moment has increased linearly with the Ge concentration.…”

“…7.42 × 10 11 W/K 2 ms at 920 K for CoZrFeSi, 2.48 × 10 11 W/K 2 ms at 860 K for CoZr 0.75 Nb 0.25 FeSi, 2.60 × 10 11 W/K 2 ms at 880 K for CoZr 0.5 Nb 0.5 FeSi, 2.16 × 10 11 W/K 2 ms at 920 K for CoZr 0.25 Nb 0.75 FeSi, and 4.13 × 10 11 W/K 2 ms at 1020 K for CoNbFeSi. The high S 2 σ/τ value at high temperatures for the different presented compounds predicts that these compounds have beneficial thermoelectric applications, such as the use of waste heat in power generators.…”

First Principles Study on the Effect of Pressure on the Structure, Elasticity, and Magnetic Properties of Cubic GaFe(CN)6 Prussian Blue Analogue

“…Since the first half-metallic ferromagnet was predicted by theory, after more than 30 years of development, half-metallic ferromagnetic materials have become a hot topic in materials science and condensed matter physics. Up to now, half-metallic ferromagnets have been found mainly as follows: ternary metal compounds represented by Heulser alloy [16][17][18][19], magnetic metal oxides [20,21], perovskite compounds [22,23], dilute magnetic semiconductors [24,25], zinc-blende type pnictides and chalcogenides [26,27], organic-inorganic hybrid compounds [28,29]. Even some two-dimensional materials have half-metallic ferromagnets [30][31][32][33].…”