Abstract
We have studied the structural, electronic, elastic, magnetic and Thermodynamic properties of Co-based full-Heusler alloys Co2TiSi and Co2TiGe. have been studied by first-principles full-potential linearized augmented plane wave (FPLAPW) method with the Generalized Gradient Approximation (GGA) based on density functional theory (DFT). This shows that the magnetic properties of the compound are dependent on electron concentration of main group element and all compunds are magnetic in their equilibrium L21 structure. The electronic structure report that, our compounds have half-metallic (HM) nature. The mechanical results show that these compounds are mechanically stable. and exhibit 100% spin polarization at the Fermi level where it can be shifted within the energy-gap. In addition, the quasi-harmonic Debye model is applied to determine the thermal properties of the alloy.
Highlights
The history of a class of new materials can be traced back to the year 1903, Fritz Heusler alloy discovered that a type of formula Cu2MnAl behaves like a ferromagnetic material, its components are not the magnetic materials in them same [1,2].Such ternary alloys are determined by the generic formulas X2YZ or XYZ [3,4], is characterized by the formula XYZ and called a semi-Heusler alloy
The generalized-gradient approximation (GGA) is used for the exchange correlation potential [9].The muffin-tin sphere radii RMTwere chosen as equal to 2.1, 2.3, 1.7 and 2.2 a.u for the Co,Ti,Siand Ge atoms, respectively.The plane wave cut-off parameter is taken as RMT*Kmax=9,TheBrillouin zone sampling was performed according to the Monkhorst–Pack scheme and for k-space integration, a (14 * 14 * 14) mesh was used resulting in 104k points of the irreducible part in the Brillouin zone [7].Study of thermodynamic properties was performed within the quasi-harmonic Debye model implemented in the Gibbs program [8]
With the linearized augmented plane wave method based on density functional theory and implemented in wien2k code
Summary
The history of a class of new materials can be traced back to the year 1903, Fritz Heusler alloy discovered that a type of formula Cu2MnAl behaves like a ferromagnetic material, its components are not the magnetic materials in them same [1,2].Such ternary alloys are determined by the generic formulas X2YZ or XYZ [3,4], is characterized by the formula XYZ and called a semi-Heusler alloy. The X2YZHeusler compounds crystallize in the cubic L21 (AlCu2Mn-type) structure with the space group Fm-3m In this structure, X, Y and Z atoms are placed on the Wyckoff positions 8c (1/4, 1/4, 1/4), 4a (0, 0, 0) and 4b (1/2, 1/2, 1/2), respectively. In that structure the two X atoms occupy nonequivalent positions in contrast to the L21 structure This structure is frequently observed when the nuclearcharge of the Y element is larger than the one of the X element from the same period, that is Z(Y) > Z(X) for two 3dtransition metals. X atoms occupy the nonequivalent 4a (0, 0, 0) and 4c (1/4, 1/4, 1/4) positions, while Y and Z atoms are located on 4b (1/2, 1/2, 1/2) and 4d (3/4, 3/4, 3/4) Wyckoff positions, respectively [5]
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