Half-Metallic Magnetism of Quaternary Heusler Compounds Co2Fe x Mn1−x Si(x =0,0.5, and 1.0): First-Principles Calculations

Abderrahim, Bennadji; Ameri, M.; Bensaid, Djillali; Azaz, Y.; Doumi, Bendouma; Kée, D. De; Benzoudji, Fethi

doi:10.1007/s10948-015-3277-1

Cited by 65 publications

(4 citation statements)

References 34 publications

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“…Later, in 2002, Galanakis et al [2, 3] predicted that the full‐Heusler alloys based on Co, Fe, Rh, and Ru also exhibit the half metallic character. Recently, Yaroub Al‐Douri et al have predicted the half‐metallic behaviors for many new full‐Heusler and proved the useful of these compounds in high performance technological applications [4–10]. Besides the full‐ and HH alloys, many others materials have also been found to be half‐metallic such as quaternary Heusler alloys [11–14] and double perovskite [15].…”

Section: Introductionmentioning

confidence: 99%

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Zerrouki

Rached

et al. 2020

Int J of Quantum Chemistry

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The aim of this work was to study by means of the full potential linear muffin‐tin orbital method within generalized gradient approximation (GGA) and GGA + U approach the various physical properties of the NbCoSn and NbFeSb half‐Heusler compounds. The equilibrium ground states properties were calculated and compared with available experimental and theoretical data. The elastic constants have been calculated, and revealed that our compounds are mechanically stable. The obtained elastic modulus divulged that our compounds are elastically anisotropic and categorizing them as brittle compounds. The GGA approach showed a semi‐conductor nature. However, the GGA + U approach showed a significant improvement over other theoretical work. We remarked from the band structures that the two materials showed a p‐type semiconductor, with relatively high power factors. Furthermore, the optical quantities are calculated and discussed in detail. Hence, by our findings, the studied compounds could be used for thermoelectric and optoelectronic applications.

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Section: Introductionmentioning

confidence: 99%

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Zerrouki

Rached

et al. 2020

Int J of Quantum Chemistry

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“…The n‐ type (or Y‐type) structure of quaternary Heusler compounds is defined as LiMgPdS and has a chemical formula of XX 0 YZ . Full Heusler alloys like this are among the most intriguing materials to study 16,17 . Based on the various atom orientations, there are three potential configurations for this structural type 18,19 .…”

Section: Introductionmentioning

confidence: 99%

“…Full Heusler alloys like this are among the most intriguing materials to study. 16,17 Based on the various atom orientations, there are three potential configurations for this structural type. 18,19 Although some of these transition metals have been discovered to have typical ferromagnetism, it is likely that some of the X, X 0 , and Y elements are 3d transition metals with a partial halfmetallicity property that leads them to become unstable when subjected to strain.…”

Section: Introductionmentioning

confidence: 99%

Characterization of quaternary Heusler alloys CoFeYGe ( Y = Ti, Cr) with respect to structural, electronic, magnetic, mechanical, and thermoelectric features

Charifi

Ghellab

Baaziz

et al. 2022

Intl J of Energy Research

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The electronic, magnetic, elastic, and thermoelectric properties of CoFeYGe (Y = Ti, Cr) quaternary Heusler compounds are studied using DFT simulations. Our calculations show that both CoFeYGe (Y = Ti, Cr) alloys have a Type-I atomic configuration. CoFeCrGe and CoFeTiGe compounds with band gaps of 0.640 eV and 0.489 eV, respectively, were found to display half-metallic behavior in the minority spin channels. The total magnetic moment of CoFeCrGe was 3.00 μ B , while CoFeTiGe's was 1.00 μ B . CoFeTiGe and CoFeCrGe are both mechanically stable in the Y-Type-I structure. The surface of E is entirely distorted, demonstrating substantial anisotropy for two compounds. They have a higher anisotropic Young's modulus in the (XY), (XZ), and (YZ) planes. At 900 K, ZT is 0.31706 (0.45308) for CoFeTiGe (CoFeCrGe), corresponding to a carrier concentration of n 0 = 20.4581 Â 10 21 cm À3 (64.5856 Â 10 21 ) cm À3 . Two ways exist to enhance ZT values of CoFeTiGe and CoFeCrGe to 0.4032 and 0.64149, respectively: A charge carrier concentration of 17.392 Â 10 21 cm À3 for CoFeTiGe and 59.503 Â 10 21 cm À3 for CoFeCrGe is obtained. The second similar result is obtained by raising the chemical potential of CoFeTiGe and CoFeCrGe by 0.068 and 0.980 Ryd, respectively. To our knowledge, CoFeCrGe and CoFeTiGe exhibit exceptional spintronic and thermoelectric properties.

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“…The subfamilies of HAs were well described somewhere else [1]. They showed the diverse physical properties such as half-metallicity, topological insulators, spin gapless semiconductors (SGS) including the superconductivity, shape memory effect induced by the magnetic field and the magnetocaloric effect [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16]. Co2-based Heusler compounds were synthesized first time in its ideal L21 structure in 1970 [17].…”

Section: Introductionmentioning

confidence: 99%

Effect of L21 and XA ordering on phase stability, half-metallicity and magnetism of Co2FeAl Heusler alloy: GGA and GGA + U approach

Ahmad

Srivastava

Das

2019

Journal of Magnetism and Magnetic Materials

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The generalized gradient approximation (GGA) scheme in the first-principles calculations are used to study the effect of L21 and XA ordering on the phase stability, halfmetallicity and magnetism of Co2FeAl (CFA) Heusler alloy. Various possible hypothetical structures: L21-I, L21-II, XA-I, and XA-II were prepared under the conventional L21 and inverse XA phases by altering the atomic occupancies at their Wyckoff sites. It is found that the XA-II phase of CFA is the most stable phase energetically among all the structures. The electronic structure calculations without U show the presence of half-metallic (HM) ground state only in L21-1 structure and the other structures are found to be metallic. However, the electronic structures of CFA are significantly modified in the presence of U, although the total magnetic moments per cell remained the same and consistent with the Slater-Pauling (SP) rule. The metallic ground states of CFA in L21-II and XA-II structures are converted into the half-metallic ground states in presence of U but remained the same (metallic) in XA-I structure. The results indicate that the electronic structures are not only dependent on the L21 and XA ordering of the atoms but also depend on the choice of U values. So experiments may only verify the superiority of GGA+U to GGA.

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Half-Metallic Magnetism of Quaternary Heusler Compounds Co2Fe x Mn1−x Si(x =0,0.5, and 1.0): First-Principles Calculations

Cited by 65 publications

References 34 publications

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Characterization of quaternary Heusler alloys CoFeYGe ( Y = Ti, Cr) with respect to structural, electronic, magnetic, mechanical, and thermoelectric features

Effect of L21 and XA ordering on phase stability, half-metallicity and magnetism of Co2FeAl Heusler alloy: GGA and GGA + U approach

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Half-Metallic Magnetism of Quaternary Heusler Compounds Co2Fe x Mn1−x Si(x =0,0.5, and 1.0): First-Principles Calculations

Cited by 65 publications

References 34 publications

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Characterization of quaternary Heusler alloys CoFeYGe ( Y = Ti, Cr) with respect to structural, electronic, magnetic, mechanical, and thermoelectric features

Effect of L21 and XA ordering on phase stability, half-metallicity and magnetism of Co2FeAl Heusler alloy: GGA and GGA + U approach

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Effect of L21 and XA ordering on phase stability, half-metallicity and magnetism of Co2FeAl Heusler alloy: GGA and GGA + U approach