Half-metallicity in the Inverse Heusler compounds Sc2MnZ (Z = C, Si, Ge, and Sn)

Ahmadian, F.; Salary, A.

doi:10.1016/j.intermet.2013.11.021

Cited by 53 publications

(17 citation statements)

References 45 publications

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“…The Heusler compound Sc 2 MnGe has 17 valence electrons and the total magnetic moment is 1 µ B following the Slater-Pauling rule quite well. Similar result was found by F. Ahmadian et al [29]. The Heusler compound Fe 2 MnGe has 27 valence electrons and the total magnetic moment is 3 µ B in accordance with the Slater-Pauling .The Ni 2 MnGe compound in both structures (Hg 2 CuTi-and Cu2MnAl-type structures) has no integer value of M tot , indicating this compound does not have half-metal character.…”

Section: Magnetic Propertiessupporting

confidence: 86%

“…Similar results were observed for Sc 2 MnZ (Z = C, Si, Ge, and Sn) [29] and Sc 2 CrZ (Z = C, Si, Ge, and Sn) [30]. Therefore, it is concluded that Sc-based Heusler compounds do not follow the conventional trend and can be considered as an exception [29]. If the nuclear charge of the Y element is larger than that of the X element from the same period, the CuHg 2 Ti structure will be frequently observed (conventional trend), and in the case of Fe 2 MnGe and Ni 2 MnGe, we have the nuclear charge of X (Fe, Ni) is larger than Y (Mn), so the AlCu 2 Mn structure will be observed (Fig.…”

Section: Structural Propertiessupporting

confidence: 84%

“…For all compounds, the AlCu 2 Mn-type structure is energetically more stable than CuHg 2 Ti-type structure at the equilibrium volume. Similar results were observed for Sc 2 MnZ (Z = C, Si, Ge, and Sn) [29] and Sc 2 CrZ (Z = C, Si, Ge, and Sn) [30]. Therefore, it is concluded that Sc-based Heusler compounds do not follow the conventional trend and can be considered as an exception [29].…”

Section: Structural Propertiessupporting

confidence: 76%

“…In Fig. 6 for Sc 2 MnGe in CuHg 2 Ti-type structure, the presence of the minority spin states at the Fermi level and a wide band gap in the majority spin state confirm HM characteristic; similar results were observed for Sc 2 MnZ (Z = C, Si, Ge, and Sn) [29] It can be seen in Fig. 6 for Sc 2 MnGe that the energy regions from −5 to 0 eV consist mainly of electrons of Sc (A), Sc (B [34][35][36].…”

Section: Electronic Propertiessupporting

confidence: 74%

“…According to their statements, same symmetry of the X (1) and the Y atoms causes that their d orbitals hybridize together, creating five bonding d (2×e g and 3×t 2g ) and five non-bonding (2 × e u and 3 × t u ) states. Afterward, the five X (1)-Y bonding d states hybridize with the d orbital of the X (2) atoms and create bonding and anti-bonding states again [29].…”

Section: Electronic Propertiesmentioning

confidence: 99%

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Ab Initio Investigation of Half-Metallic Behaviour in the Full-Heusler X2MnGe (X = Sc, Fe, Ni)

Dahmane¹,

Mesri²,

Doumi³

et al. 2015

J Supercond Nov Magn

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In this paper, ab initio electronic structure calculations are applied to study half-metallic properties of Heusler alloys X 2 MnGe (X = Sc, Fe, Ni) with both CuHg 2 Ti-type and AlCu 2 Mn-type structures using firstprinciples calculations based on density functional theory (DFT). The exchange-correlation energy of electrons is described in the generalized gradient approximation (GGA). The results showed that for all compounds X 2 MnGe, the AlCu 2 Mn-type structure is energetically more stable than CuHg 2 Ti-type structure at the equilibrium volume. The Sc 2 MnGe and Fe 2 MnGe are half-metallic in the CuHg 2 Ti-and AlCu 2 Mn-type structures, respectively; finally, Ni 2 MnGe have a metallic character in both CuHg 2 Ti-and AlCu 2 Mn-type structures.

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Section: Magnetic Propertiessupporting

confidence: 86%

Section: Structural Propertiessupporting

confidence: 84%

Section: Structural Propertiessupporting

confidence: 76%

Section: Electronic Propertiessupporting

confidence: 74%

Section: Electronic Propertiesmentioning

confidence: 99%

See 3 more Smart Citations

Ab Initio Investigation of Half-Metallic Behaviour in the Full-Heusler X2MnGe (X = Sc, Fe, Ni)

Dahmane¹,

Mesri²,

Doumi³

et al. 2015

J Supercond Nov Magn

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Investigation of Electronic Structure, Magnetic, Mechanical, Thermodynamic, Thermoelectric, and Optical Properties of Half‐Metallic V₂MnSb and V₂FeSb Heusler Alloys

Sharma,

Gupta

2024

Physica Status Solidi (b)

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The structural, magnetoelectronic, mechanical, thermodynamical, thermoelectric, and optical properties of V2XSb (X = Mn, Fe) alloys are simulated using density functional theory. The structural optimization is done in Hg2CuTi prototype structure with F‐43m space group and confirms its stability in ferromagnetic state. The generalized gradient approximation and modified Becke–Johnson (mBJ) method are used to depict the half‐metallic nature of these alloys. Using Tran Blaha's mBJ potentials, the estimated indirect bandgap along the symmetry points is 0.54 eV for V2MnSb and 0.56 eV for V2FeSb. The total spin magnetic moments of V2XSb (X = Mn, Fe) are 3 and 2 μB which are in accordance with the Slater–Pauling rule. The mechanical stability reveal the ductile nature. The thermodynamic properties are calculated to determine the effect of temperature and pressure. The optical properties of these Heusler alloys are investigated to determine the absorbing power and optical conductivity. Using Boltzmann transport theory, thermoelectric parameters such as Seebeck coefficient and electrical conductivity are also depicted. The designated compound V2XSb (X = Mn, Fe) is unique due to the fact that that it has a high figure of merit (ZT) at both high and low temperatures, which is a beneficial parameter for converting squandered heat energy into beneficial energy that preserves the environment and is free of global warming and other hazardous substances.

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A comparative study of physical and thermoelectrical characteristics of the new full‐Heusler alloys Ag₂TiGa and Ag₂VGa with ab initio calculations

Elkoua,

Masrour

2023

Int J of Quantum Chemistry

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This paper will focus on the comparative study of the structural, electronic, magnetic, optical, and thermoelectric properties of the two Heusler systems Ag2TiGa and Ag2VGa in the inverse L21 Hg2CuTi structure. Using the density functional theory‐based wien2k code, which implements the computational methods used in this study, namely GGA, GGA‐mBJ, GGA + U, and GGA + SOC (spin‐orbit coupling). The band structures show that all two structures studied are metallic. The spin density of states of Ag2VGa has evident spin splitting near the Fermi level, and the total magnetic moment of the Ag2VGa structure is 2.19 μB, which indicates that Ag2VGa is magnetic. The full‐Heusler Ag2VGa material can be used as spintronic materials due to their high spin polarization (about 50%). While Ag2TiGa has low polarization so it is bad electronically, but better thermoelectrically than Ag2VGa. So, the full‐Heusler Ag2TiGa material may also be considered as a potential candidate for thermoelectric applications at room temperature. Studies of the two new Heusler alloys may provide a theoretical reference for subsequent theoretical research and experimental synthesis of Ag‐based Heusler alloys.

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Half-metallicity in the Inverse Heusler compounds Sc2MnZ (Z = C, Si, Ge, and Sn)

Cited by 53 publications

References 45 publications

Ab Initio Investigation of Half-Metallic Behaviour in the Full-Heusler X2MnGe (X = Sc, Fe, Ni)

Ab Initio Investigation of Half-Metallic Behaviour in the Full-Heusler X2MnGe (X = Sc, Fe, Ni)

Investigation of Electronic Structure, Magnetic, Mechanical, Thermodynamic, Thermoelectric, and Optical Properties of Half‐Metallic V₂MnSb and V₂FeSb Heusler Alloys

A comparative study of physical and thermoelectrical characteristics of the new full‐Heusler alloys Ag₂TiGa and Ag₂VGa with ab initio calculations

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Half-metallicity in the Inverse Heusler compounds Sc2MnZ (Z = C, Si, Ge, and Sn)

Cited by 53 publications

References 45 publications

Ab Initio Investigation of Half-Metallic Behaviour in the Full-Heusler X2MnGe (X = Sc, Fe, Ni)

Ab Initio Investigation of Half-Metallic Behaviour in the Full-Heusler X2MnGe (X = Sc, Fe, Ni)

Investigation of Electronic Structure, Magnetic, Mechanical, Thermodynamic, Thermoelectric, and Optical Properties of Half‐Metallic V2MnSb and V2FeSb Heusler Alloys

A comparative study of physical and thermoelectrical characteristics of the new full‐Heusler alloys Ag2TiGa and Ag2VGa with ab initio calculations

Contact Info

Product

Resources

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Investigation of Electronic Structure, Magnetic, Mechanical, Thermodynamic, Thermoelectric, and Optical Properties of Half‐Metallic V₂MnSb and V₂FeSb Heusler Alloys

A comparative study of physical and thermoelectrical characteristics of the new full‐Heusler alloys Ag₂TiGa and Ag₂VGa with ab initio calculations