Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

Enamullah, .; Johnson, D. D.; Suresh, K. G.; Alam, Aftab

doi:10.1103/PhysRevB.94.184102

Title: Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

Journal Article · Mon Nov 07 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.184102· OSTI ID:1335037

Enamullah, . ^[1]; Johnson, D. D. ^[2]; Suresh, K. G. ^[1]; Alam, Aftab ^[1]

Indian Institute of Technology Bombay, Mumbai (India)
Ames Lab. and Iowa State Univ., Ames, IA (United States)

Heusler compounds offer potential as spintronic devices due to their spin polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L2₁) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range. Antisite disorder between Cr-Al pair in CoMnCrAl alloy is energetically the most favorable, and retains half-metallic character in Cr-excess regime. However, Co-deficient samples in both alloys undergo a transition from half-metallic to metallic, with a discontinuity in the saturation magnetization. For binary swaps, configurations that compete with the ground state are identified and show no loss of half-metallicity; however, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. For single binary swaps, there is a significant energy cost in CoMnCrAl but with no loss of half-metallicity. Although a few configurations in CoFeCrGe energetically compete with the ground state, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. Furthermore, this information should help in controlling these potential spintronic materials.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1335037

Alternate ID(s):: OSTI ID: 1331031

Report Number(s):: IS-J-9154; PRBMDO

Journal Information:: Physical Review B, Vol. 94, Issue 18; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 12 works

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Thermodynamic and thermoelectric properties of CoFeYGe (Y = Ti, Cr) quaternary Heusler alloys: first principle calculations Haleoot, Raad; Hamad, Bothina Journal of Physics: Condensed Matter, Vol. 32, Issue 7 https://doi.org/10.1088/1361-648x/ab5321	journal	November 2019

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