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Comparing half-metallic, MOKE, and thermoelectric behavior of the CrTiZ (Z = As, P) half-Heuslers: A DFT study
, Article Materials Research Express ; Volume 8, Issue 4 , 2021 ; 20531591 (ISSN) ; Zelati, A ; Boochani, A ; Arman, A ; Mirzaei, S ; Sharif University of Technology
IOP Publishing Ltd
2021
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 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...