Open AccessComparing half-metallic, MOKE, and thermoelectric behavior of the CrTiZ (Z = As, P) half-Heuslers: a DFT study
Author(s) -
Mohammad Sadeghi,
Amir Zelati,
Arash Boochani,
Ayça Arman,
Saeed Mirzaei
Publication year - 2021
Publication title -
materials research express
Language(s) - English
Resource type - Journals
ISSN - 2053-1591
DOI - 10.1088/2053-1591/abf6fd
Subject(s) - condensed matter physics , ferromagnetism , materials science , magnetic moment , spintronics , thermoelectric effect , half metal , phonon , density functional theory , spin polarization , metal , figure of merit , physics , chemistry , thermodynamics , computational chemistry , optoelectronics , quantum mechanics , metallurgy , electron
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.