Electronic and magnetic properties of iridium-based novel Heusler alloys

Paudel, Ramesh; KC, Santosh; Adhikari, Sudeep; Zhu, JingChuan; Ahmad, Sohail; Chandra Kaphle, Gopi; Paudyal, Durga

doi:10.1016/j.jmmm.2022.169405

Title: Electronic and magnetic properties of iridium-based novel Heusler alloys

Journal Article · Mon Apr 25 00:00:00 EDT 2022 · Journal of Magnetism and Magnetic Materials

DOI:https://doi.org/10.1016/j.jmmm.2022.169405· OSTI ID:1868478

Paudel, Ramesh ^[1]; KC, Santosh ^[2]; Adhikari, Sudeep ^[3]; Zhu, JingChuan ^[4]; Ahmad, Sohail ^[5]; Chandra Kaphle, Gopi ^[6]; Paudyal, Durga ^[7]

Nepal Academy of Science and Technology, Lalitpur (Nepal)
San Jose State Univ., CA (United States)
Univ. of Mississippi, University, MS (United States)
Harbin Institute of Technology (China)
King Khalid Univ., Abha (Saudi Arabia)
Tribhuvan University, Kathmandu (Nepal)
Ames Lab., and Iowa State Univ., Ames, IA (United States)

We report half-metallicity and magnetism including exchange splitting are the most significant physical parameters to predict and design a candidate material for spintronic applications. We report here an ab-initio investigation on chemical formation and dynamical stability along with electronic structure and magnetic properties of Ir₂Cr (Si, Ge) and IrRhCr (Si, Ge) Heusler alloys. The negative formation and cohesive energies with positive phonon dispersions confirm the stabilities of these alloys. Electronic structure calculations reveal that Ir₂Cr (Si, Ge) and IrRhCrSi alloys are half-metallic ferromagnets with unprecedented exchange splitting. In addition, IrRhCrGe also shows semi-metallic nature. All of these materials follow Slater Pauling rule with large magnetic moments and 100% spin-polarization. With Cr bearing the majority of the local magnetic moment and exchange splitting, a ferromagnetic state is more stable than a nonmagnetic state. The electronic charge distribution and population analysis confirm mixed ionic and covalent bonding. The magnetocrystalline anisotropy energy, with the easy magnetization along the [1 1 1] direction, is significantly high in Ir₂CrGe. Elastic constants such as shear (G), bulk (B), Young’s moduli, and Poisson’s ratio indicate that the IrRhCrSi and IrRhCrGe alloys are mechanically stable, and Ir₂CrSi and Ir₂CrGe are mechanically unstable. The Pugh’s (B/G) and Poisson’s ratios confirm that the stable alloys are ductile.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); King Khalid University; San Jose State University; National Science Foundation (NSF); National Energy Research Scientific Computing Center (NERSC)

Grant/Contract Number:: AC02-07CH11358; ACI-1548562; AC02-05CH11231; RGP2/139/43

OSTI ID:: 1868478

Report Number(s):: IS-J-10,802

Journal Information:: Journal of Magnetism and Magnetic Materials, Vol. 555; ISSN 0304-8853

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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stability
half-metallicity
magnetism
phonon spectra
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Title: Electronic and magnetic properties of iridium-based novel Heusler alloys

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References (50)

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