Spintronic Potential of the BeFeCd Semi-Heusler Alloy: An Ab Initio Investigation

Erol Albayrak

doi:10.17798/bitlisfen.1835528

Spintronic Potential of the BeFeCd Semi-Heusler Alloy: An Ab Initio Investigation

Abstract

This study comprehensively investigated the structural, elastic, electronic, magnetic and thermodynamic characteristics of the BeFeCd semi-Heusler alloy via density functional theory with the generalized gradient approximation. The alloy crystallizes in the F(43) ̅m space group, with Be, Cd and Fe atoms occupying the (0, 0, 0), (1/4, 1/4, 1/4) and (3/4, 3/4, 3/4) Wyckoff positions, respectively. Structural optimization yielded an equilibrium lattice parameter of 5.487 Å for the mechanically stable configuration. The calculated elastic constants (C11 = 195.48 GPa, C12 = 105.07 GPa, C44 = 16.44 GPa) satisfy the Born stability conditions, confirming the robustness of the crystal structure. The calculated Poisson's ratio (0.412), bulk modulus (135.21 GPa), shear modulus (24.99 GPa) and B/G ratio (5.41) suggest that the alloy combines metallic bonding characteristics with ductile mechanical behavior and has relatively low compressibility. Electronic band structure and density of states analyses revealed that the alloy possesses metallic conductivity dominated by Fe-3d electronic states. Magnetic calculations indicate a total magnetic moment of 2.2 μB per formula unit, suggesting ferromagnetic ordering. The thermodynamic properties evaluated through the Debye model, including vibrational energy, free energy, entropy and heat capacity, exhibit temperature-dependent trends that are consistent with those of typical semi-Heusler alloys. The Debye temperature was determined to be 266.242 K. Overall, these results suggest that BeFeCd is a mechanically stable, metallic and magnetically active semi-Heusler alloy with promising potential applications in spintronics and magnetoelectronics.

Keywords

References

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Details

Primary Language

English

Subjects

Computational Material Sciences, Metals and Alloy Materials

Journal Section

Research Article

Authors

Erol Albayrak ^*
0000-0001-9161-9068
Türkiye

Publication Date

June 30, 2026

Submission Date

December 3, 2025

Acceptance Date

March 26, 2026

Published in Issue

Year 2026 Volume: 15 Number: 2

DOI

https://doi.org/10.17798/bitlisfen.1835528

IZ

https://izlik.org/JA22MS73DJ

Cite

RIS / Bibtex

APA

Albayrak, E. (2026). Spintronic Potential of the BeFeCd Semi-Heusler Alloy: An Ab Initio Investigation. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, 15(2), 782-792. https://doi.org/10.17798/bitlisfen.1835528

AMA

1.Albayrak E. Spintronic Potential of the BeFeCd Semi-Heusler Alloy: An Ab Initio Investigation. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi. 2026;15(2):782-792. doi:10.17798/bitlisfen.1835528

Chicago

Albayrak, Erol. 2026. “Spintronic Potential of the BeFeCd Semi-Heusler Alloy: An Ab Initio Investigation”. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi 15 (2): 782-92. https://doi.org/10.17798/bitlisfen.1835528.

EndNote

Albayrak E (June 1, 2026) Spintronic Potential of the BeFeCd Semi-Heusler Alloy: An Ab Initio Investigation. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi 15 2 782–792.

IEEE

[1]E. Albayrak, “Spintronic Potential of the BeFeCd Semi-Heusler Alloy: An Ab Initio Investigation”, Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, vol. 15, no. 2, pp. 782–792, June 2026, doi: 10.17798/bitlisfen.1835528.

ISNAD

Albayrak, Erol. “Spintronic Potential of the BeFeCd Semi-Heusler Alloy: An Ab Initio Investigation”. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi 15/2 (June 1, 2026): 782-792. https://doi.org/10.17798/bitlisfen.1835528.

JAMA

1.Albayrak E. Spintronic Potential of the BeFeCd Semi-Heusler Alloy: An Ab Initio Investigation. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi. 2026;15:782–792.

MLA

Albayrak, Erol. “Spintronic Potential of the BeFeCd Semi-Heusler Alloy: An Ab Initio Investigation”. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, vol. 15, no. 2, June 2026, pp. 782-9, doi:10.17798/bitlisfen.1835528.

Vancouver

1.Erol Albayrak. Spintronic Potential of the BeFeCd Semi-Heusler Alloy: An Ab Initio Investigation. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi. 2026 Jun. 1;15(2):782-9. doi:10.17798/bitlisfen.1835528