Ab Initio Investigations of the Structural, Electronic, Magnetic, and Thermoelectric Properties of CoFeCuZ (Z = Al, As, Ga, In, Pb, Sb, Si, Sn) Quaternary Heusler Alloys

Haleoot, Raad; Hamad, Bothina

doi:10.1007/s11664-018-6833-1

Cited by 33 publications

(11 citation statements)

References 56 publications

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“…For Heusler alloys, a diverse group of thermoelectric materials, demonstrated new characteristics, for example, weak lattice thermal conductivity and a high Seebeck coefficient. [1][2][3] In accordance with the results of studies, 4,5 compared to contemporary thermoelectric materials, Heusler compounds have higher ZT values than those now available.…”

Section: Introductionsupporting

confidence: 80%

“…ZT = S 2 σT /( k e + k L ), where, S , T , k e and k L are the Seebeck coefficients and electrical conductivity as well as absolute temperature and electronic and lattice thermal conductivities, respectively, is used to calculate the efficiency. For Heusler alloys, a diverse group of thermoelectric materials, demonstrated new characteristics, for example, weak lattice thermal conductivity and a high Seebeck coefficient 1‐3 . In accordance with the results of studies, 4,5 compared to contemporary thermoelectric materials, Heusler compounds have higher ZT values than those now available.…”

Section: Introductionsupporting

confidence: 68%

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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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Section: Introductionsupporting

confidence: 80%

Section: Introductionsupporting

confidence: 68%

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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“…In 2012, Fu et al have reported that the p‐type FeNbSb based half Heusler compound has the figure of merit ZT >1 (1.1) at 1100 K temperature, 19 which is a unique achievement in the thermoelectric materials at high temperature. In the last few years some of the Quaternary Heusler compounds, for example, CoFeCuZ (Z = Al, As, Ga, In, Pb, Sb, Si, Sn), 20 CoZrMnX (X = Al, Ga, Ge, In), 21 FeMnTiAl, 22 CoFeYGe (Y = Ti, Cr), 23 and FeVRuSi 24 have been investigated using Density Functional Theory. They are announced to have low thermal conductivity, enriched by higher values of Seebeck coefficient, better responses of electrical conductivity with mechanical stability, and are finally regarded as the efficient thermoelectric materials 25 of the future.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Singh¹,

Kaur

Khandy

et al. 2021

Int J Energy Res

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Summary In the present work, we have used the first principles approach combined with semi classical Boltzmann Transport equations to calculate the structural, mechanical, electronic, and thermoelectric properties of LiTiCoX (X = Si, Ge). These materials are indirect band gap semiconductors with band gap 1.22 eV for LiTiCoSi and 1.09 eV for LiTiCoGe, respectively. Both materials are mechanically and dynamically stable. At room temperature, the value of Seebeck coefficient is 2016 μV/K (1799 μV/K) for LiTiCoSi (LiTiCoGe) and the electrical conductivity is in the order of 106 S/m for both materials. The highest value of figure of merit recorded is 0.14 (LiTiCoGe) and 0.10 (LiTiCoSi) for p‐type doping at 700 K temperature in both the materials. Hence, the theoretical results can be the compelling evidences to investigate the present materials experimentally in future.

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“…Among the variety of thermoelectric materials, Heusler alloys showed novel properties such as full one electron spin polarization current, [1] low lattice thermal conductivity, [2] and high Seebeck coefficient. [3] Recent studies showed that Heusler compounds exhibit high ZT values as compared to the current state-ofthe-art thermoelectric materials. [4,5] Hence, Heusler alloys become interesting materials for wide technology fields such as thermoelectric coupling and spintronic devices.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic and thermoelectric properties of CoFeYGe (Y = Ti, Cr) quaternary Heusler alloys: first principle calculations

Haleoot

Hamad

2019

J. Phys.: Condens. Matter

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Utilizing a material in thermoelectric applications requires a mechanical, thermal, and lattice stability as well a high figure of merit (ZT). In this work, we present the structural, electronic, magnetic, mechanical, thermodynamic, dynamic, and thermoelectric properties of CoFeYGe (Y = Ti, Cr) quaternary Heusler compounds using the density functional theory (DFT). The calculated mechanical properties and phonon dispersions reveal that the structures of these compounds are stable. Both CoFeCrGe and CoFeTiGe compounds show a ferromagnetic and ferrimagnetic halfmetallic behavior with band gaps of 0.41 and 0.38 eV, respectively. The lattice thermal conductivity (κL) exhibits low values that reach 3.01 W/(m.K) (3.47 W/(m.K)) for CoFeCrGe (CoFeTiGe) at 1100 K. The optical phonon modes have a large contribution of 60.2% (70.9 %) to κL value for CoFeCrGe (CoFeTiGe). High ZT values of 0.71 and 0.65 were obtained for CoFeCrGe and CoFeTiGe, respectively. Based on our calculations, CoFeCrGe and CoFeTiGe combine both good spintronic and thermoelectric behaviors that may be used in spin injection applications.

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Ab Initio Investigations of the Structural, Electronic, Magnetic, and Thermoelectric Properties of CoFeCuZ (Z = Al, As, Ga, In, Pb, Sb, Si, Sn) Quaternary Heusler Alloys

Cited by 33 publications

References 56 publications

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

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

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Thermodynamic and thermoelectric properties of CoFeYGe (Y = Ti, Cr) quaternary Heusler alloys: first principle calculations

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