First-Principles Study of Magnetism and Half-Metallic Properties for the Quaternary Heusler Alloys CoMnTiZ (Z = P, As, and Sb)

Abstract

The ab initio calculations based on the density functional theory (DFT) using the self-consistent fullpotential linearized augmented plane wave (FPLAPW) method were performed to study the electronic structure and magnetism of CoMnTiZ (Z = P, As, and Sb) quaternary Heusler compounds. The results showed that these compounds in the stable structure of Y I were true half-metallic (HM) ferromagnets. The minority (half-metallic) band gaps were found to be 0.60 (0.27) 0.36 (0.16), and 0.43 (0.10) eV for Z = P, As, and Sb, respectively. The characteristic of energy bands and origin of minority band gaps were also studied. The total magnetic moments of CoMnTiZ (Z = P, As, and Sb) compounds were obtained 1 μ B per formula unit, which were in agreement with Slater-Pauling rule (M tot = Z tot − 24). The CoMnTiZ (Z = P, As, and Sb) compounds maintained the HM character at ranges of 5. 43-5.91, 5.44-5.89, and 5.46-6.22Å, respectively, which makes them ideal candidates for spintronic applications.

Equiatomic quaternary Heusler alloys: A material perspective for spintronic applications

“…i.e. CoFeMnZ (Z = As and Sb) by Elahmar et al [102], NiFeTiZ (Z= Si, P, Ge and As) by Karimian et al [103], CoFeScZ (Z = P, As and Sb) by Gao et al [104], CoMnTiZ (Z = P, As and Sb) by Khodami et al [105], NiCoCrGa by Gökhan et al [106],VCoHfGa and CrFeHfGa by Yang et al [107], and FeCrMnSb by Mukhtiyar et al [108]. The results of these calculations are summarized in the table 4.…”

The effect of pressure and alloying on half-metallicity of quaternary Heusler compounds CoMnYZ (Z = Al, Ga, and In)

“…In these compounds, the atomic number of X is usually lower than the valence of X atoms, and the atomic number of the Y element is lower than that of both X and X . A variety of new research related to quaternary Heusler alloys shows that they exhibit HMF [12][13][14][15][16]. Felser's research group [10,[17][18][19] theoretically predicted HM ferromagnetism in several quaternary Heusler compounds such as CoFeMnZ (Z = Al, Si, Ga, Ge), NiFeMnGa, and NiCoMnGa.…”

Behavior of Magnetic Moment in a New CoMnTiSn(Sb) Quaternary Heusler Alloy

“…The band structure displays a direct p-type band gap of 0.4 eV at the gamma point (Γ) with respect to the Fermi level. This is contrary to the findings of Khodami and Ahmadian [43] who predicted it to be a half metallic ferromagnet with a band gap of 0.1 eV. The authors in Ref.…”

“…The authors in Ref. 43 performed the density functional theory calculation using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method. Their lattice constant is within the range of what we obtained using the quantum ESPRESSO code.…”