Electronic structure, magnetism, and antisite disorder in CoFeCrGe and CoMnCrAl quaternary Heusler alloys

Enamullah, .; Venkateswara, Y.; Gupta, Sachin; Varma, Manoj Raama; Singh, Prashant; Suresh, K. G.; Alam, Aftab

doi:10.1103/PhysRevB.92.224413

Title: Electronic structure, magnetism, and antisite disorder in CoFeCrGe and CoMnCrAl quaternary Heusler alloys

Journal Article · Thu Dec 10 00:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.224413· OSTI ID:1234450

Enamullah, . ^[1]; Venkateswara, Y. ^[1]; Gupta, Sachin ^[2]; Varma, Manoj Raama ^[3]; Singh, Prashant ^[4]; Suresh, K. G. ^[1]; Alam, Aftab ^[1]

Indian Institute of Technology Bombay, Mumbai (India)
Indian Institute of Technology Bombay, Mumbai (India); Tohoku Univ., Sendai (Japan)
National Institute for Interdisciplinary Sciences and Technology (CSIR), Thiruvananthapuram (India)
Iowa State Univ., Ames, IA (United States)

In this study, we present a combined theoretical and experimental study of two quaternary Heusler alloys CoFeCrGe (CFCG) and CoMnCrAl (CMCA), promising candidates for spintronics applications. Magnetization measurement shows the saturation magnetization and transition temperature to be 3 μ_B, 866 K and 0.9 μ_B, 358 K for CFCG and CMCA respectively. The magnetization values agree fairly well with our theoretical results and also obey the Slater-Pauling rule, a prerequisite for half metallicity. A striking difference between the two systems is their structure; CFCG crystallizes in fully ordered Y-type structure while CMCA has L2₁ disordered structure. The antisite disorder adds a somewhat unique property to the second compound, which arises due to the probabilistic mutual exchange of Al positions with Cr/Mn and such an effect is possibly expected due to comparable electronegativities of Al and Cr/Mn. Ab initio simulation predicted a unique transition from half metallic ferromagnet to metallic antiferromagnet beyond a critical excess concentration of Al in the alloy.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1234450

Alternate ID(s):: OSTI ID: 1228800

Report Number(s):: IS-J-8800; PRBMDO

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 22; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 69 works

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First-Principles Investigation of Equiatomic Quaternary Heusler Alloys NbVMnAl and NbFeCrAl and a Discussion of the Generalized Electron-Filling Rule Zhang, L.; Cheng, Z. X.; Wang, X. T. Journal of Superconductivity and Novel Magnetism, Vol. 31, Issue 1 https://doi.org/10.1007/s10948-017-4182-6	journal	June 2017
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First-principles study of the structural, electronic, magnetic, elastic and optical properties of CoFeZrSi1−xGex( x = 0.00, 0.25, 0.50, 0.75, 1.00) Paudel, Ramesh; Zhu, Jingchuan International Journal of Modern Physics B, Vol. 33, Issue 15 https://doi.org/10.1142/s0217979219501583	journal	June 2019
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Half-metallicity in quaternary Heusler alloys with 3$d$ and 4$d$ elements: observations and insights from DFT calculations Ghosh, Srikrishna; Ghosh, Subhradip arXiv https://doi.org/10.48550/arxiv.1812.04477	text	January 2018

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