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

Sadeghi, M

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

Sadeghi, M ; Sharif University of Technology | 2021

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  1. Type of Document: Article
  2. DOI: 10.1088/2053-1591/abf6fd
  3. Publisher: IOP Publishing Ltd , 2021
  4. Abstract:
  5. 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 μB and 3.00 μB, 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. © 2021 The Author(s)
  6. Keywords:
  7. Carrier mobility ; Chromium compounds ; Density functional theory ; Ferromagnetic materials ; Ferromagnetism ; Magnetic moments ; Mechanical stability ; Metals ; Spin polarization ; Thermoelectricity ; Ferromagnetic phase ; Ferromagnetic state ; Figure of merits ; Half-metallic ; High bulk modulus ; Optics application ; Phonon branches ; Thermoelectric properties ; Titanium compounds
  8. Source: Materials Research Express ; Volume 8, Issue 4 , 2021 ; 20531591 (ISSN)
  9. URL: https://iopscience.iop.org/article/10.1088/2053-1591/abf6fd