Comparing half-metallic, MOKE, and thermoelectric behavior of the CrTiZ (Z = As, P) half-Heuslers: a DFT study

M Sadeghi,S Mirzaei,A Arman,A Boochani,A Zelati

doi:10.1088/2053-1591/abf6fd

Abstract

Structural, half-metallic, magneto-optic, and thermoelectric properties of CrTiZ (Z = As, P) half-Heusleres compounds are investigated based on density functional theory. These compounds have mechanical stability in the ferromagnetic state with a high bulk modulus. They are often half-metallic with a large and integer magnetic moment and are very attractive in spintronics, magneto-optics applications. The magnetic moments of CrTiAs and CrTiP were 2.9865 μ B and 3.00 μ B, respectively, which were attributed to their ferromagnetic phase. Additionally, the positive sign of the phonon branches indicates the dynamic stability of these compounds. Applying both GGA and mBJ approximations, CrTiAs and CrTiP compounds exhibited a half-metallic nature by 100% spin polarization. The Kerr angle obtained from magneto-optic results demonstrated a high-intense peak for these compounds in the visible edge with a negative sign. Eventually, a figure of merit with a value above the room temperature was found for both compounds in which the holes are charge carriers.

Highlights

For the first time in 1983, Groot et al predicted the half-metallic behavior of two ternary ferromagnetic compounds, namely NiMnSb and PtMnSb [1, 2]
As can be seen in figure 1(a), the energy as a function of volume (E-V) curves of CrTiAs do not intersect; a phase transition under pressure was not expected for this alloy
The detailed information of the E-V diagram for these two CrTiAs and CrTiP compounds is listed in table 1

Summary

Introduction

For the first time in 1983, Groot et al predicted the half-metallic behavior of two ternary ferromagnetic compounds, namely NiMnSb and PtMnSb [1, 2]. Magnetic materials have emerged as an essential group of materials due to their application in spintronics, magneto-optics, and magnetic memories In this regard, thanks to their ferromagnetic and half-metallic properties, Heusler compounds are suitable candidates for the abovementioned industries. Half-Heusler alloys with a high power factor, good mechanical properties, low-cost synthesis, and good thermal stability [12,13,14,15] have been investigated recently. We employed the DFT calculations to expand the current knowledge on the magneto-optical and thermoelectric, and electronic properties of CrTiAs and CrTiP compounds. In this regard, calculations were followed by Wien2K, Quantum Espresso, and BoltzTraP packages.

Computational details

Results and discussion

Conclusion