Publication detail

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

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

Original Title

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

Type

journal article in Web of Science

Language

English

Original 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 mu (B) and 3.00 mu (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.

Keywords

CrTiZ (Z = As; P); Half-Heusler compounds; DFT; electronic properties; thermoelectric properties

Authors

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

Released

1. 4. 2021

Publisher

IOP Publishing

Location

BRISTOL

ISBN

2053-1591

Periodical

Materials Research Express

Year of study

8

Number

4

State

United Kingdom of Great Britain and Northern Ireland

Pages from

1

Pages to

11

Pages count

11

URL

https://iopscience.iop.org/article/10.1088/2053-1591/abf6fd

Full text in the Digital Library

http://hdl.handle.net/11012/202971

BibTex

@article{BUT172919,
  author="Mohammad {Sadeghi} and Amir {Zelati} and Arash {Boochani} and Ali {Arman} and Saeed {Mirzaei}",
  title="Comparing half-metallic, MOKE, and thermoelectric behavior of the CrTiZ (Z = As, P) half-Heuslers: a DFT study",
  journal="Materials Research Express",
  year="2021",
  volume="8",
  number="4",
  pages="1--11",
  doi="10.1088/2053-1591/abf6fd",
  issn="2053-1591",
  url="https://iopscience.iop.org/article/10.1088/2053-1591/abf6fd"
}