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Title: First-Principles Study in New Hf{sub 2}CoZ (Z = B, C, Al, Si, Ga, Ge, In, Sn, Tl, and Pb) Heusler Alloys

Abstract

The full-potential linearized augmented plane wave method within density functional theory was used to investigate the electronic structures, magnetic properties, and half-metallicity in Hf{sub 2}CoZ (Z = B,C, Al, Si, Ga, Ge, In, Sn, Tl, and Pb) alloys with AlCu{sub 2}Mn- and CuHg{sub 2}Ti-type structures. The AlCu{sub 2}Mn-type structure is energetically favorable than the CuHg{sub 2}Ti-type structure for all compounds. Hf{sub 2}CoGa, Hf{sub 2}CoAl, Hf{sub 2}CoIn, Hf{sub 2}CoTl, and Hf{sub 2}CoSn compounds in the CuHg{sub 2}Ti-type structure were half-metallic ferromagnets. The d-d and covalent hybridizations between transition metals Hf and Co were effective in the formation of minority band gap. The total magnetic moments of half-metallic Hf{sub 2}CoZ (Z = Al, Ga, In, Sn, and Tl) compounds in the CuHg{sub 2}Ti-type structure obeyed the Slater–Pauling rule (M{sub tot} = Z{sub tot} − 18). Hf{sub 2}CoIn and Hf{sub 2}CoTl compounds were half-metals in relatively wide ranges of lattice constants which indicates that they can be promising and interesting candidates for spintronic devices.

Authors:
;  [1]
  1. Islamic Azad University, Department of Physics, Shahreza Branch (Iran, Islamic Republic of)
Publication Date:
OSTI Identifier:
22771322
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 5; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media, LLC; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1557-1939
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COBALT; COVALENCE; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; HAFNIUM; HAFNIUM COMPOUNDS; HEUSLER ALLOYS; LATTICE PARAMETERS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; SEMIMETALS; WAVE PROPAGATION

Citation Formats

Garakyaragh, M., and Ahmadian, F., E-mail: farzad.ahmadian@gmail.com, E-mail: ahmadian@iaush.ac.ir. First-Principles Study in New Hf{sub 2}CoZ (Z = B, C, Al, Si, Ga, Ge, In, Sn, Tl, and Pb) Heusler Alloys. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4341-9.
Garakyaragh, M., & Ahmadian, F., E-mail: farzad.ahmadian@gmail.com, E-mail: ahmadian@iaush.ac.ir. First-Principles Study in New Hf{sub 2}CoZ (Z = B, C, Al, Si, Ga, Ge, In, Sn, Tl, and Pb) Heusler Alloys. United States. doi:10.1007/S10948-017-4341-9.
Garakyaragh, M., and Ahmadian, F., E-mail: farzad.ahmadian@gmail.com, E-mail: ahmadian@iaush.ac.ir. Tue . "First-Principles Study in New Hf{sub 2}CoZ (Z = B, C, Al, Si, Ga, Ge, In, Sn, Tl, and Pb) Heusler Alloys". United States. doi:10.1007/S10948-017-4341-9.
@article{osti_22771322,
title = {First-Principles Study in New Hf{sub 2}CoZ (Z = B, C, Al, Si, Ga, Ge, In, Sn, Tl, and Pb) Heusler Alloys},
author = {Garakyaragh, M. and Ahmadian, F., E-mail: farzad.ahmadian@gmail.com, E-mail: ahmadian@iaush.ac.ir},
abstractNote = {The full-potential linearized augmented plane wave method within density functional theory was used to investigate the electronic structures, magnetic properties, and half-metallicity in Hf{sub 2}CoZ (Z = B,C, Al, Si, Ga, Ge, In, Sn, Tl, and Pb) alloys with AlCu{sub 2}Mn- and CuHg{sub 2}Ti-type structures. The AlCu{sub 2}Mn-type structure is energetically favorable than the CuHg{sub 2}Ti-type structure for all compounds. Hf{sub 2}CoGa, Hf{sub 2}CoAl, Hf{sub 2}CoIn, Hf{sub 2}CoTl, and Hf{sub 2}CoSn compounds in the CuHg{sub 2}Ti-type structure were half-metallic ferromagnets. The d-d and covalent hybridizations between transition metals Hf and Co were effective in the formation of minority band gap. The total magnetic moments of half-metallic Hf{sub 2}CoZ (Z = Al, Ga, In, Sn, and Tl) compounds in the CuHg{sub 2}Ti-type structure obeyed the Slater–Pauling rule (M{sub tot} = Z{sub tot} − 18). Hf{sub 2}CoIn and Hf{sub 2}CoTl compounds were half-metals in relatively wide ranges of lattice constants which indicates that they can be promising and interesting candidates for spintronic devices.},
doi = {10.1007/S10948-017-4341-9},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 5,
volume = 31,
place = {United States},
year = {2018},
month = {5}
}