Distribution of Atoms on Crystallographic Positions in Heusler Alloys $M$MnSb ($M$ = Co, Ni, Cu) and Their Electronic Structure

Uvarov, V. N.; Uvarov, N. V.

doi:10.15407/mfint.39.03.0309

Cited by 6 publications

(7 citation statements)

References 24 publications

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“…In our works [18,19,25], it is found that the chemical composition and atomic disorderings correlationally affect the interatomic bond energies, the degree of their covalence, and the parameters of the unit cells in half-Heusler alloys. Similar dependences, as indicated in Fig.…”

Section: Resultsmentioning

confidence: 81%

Effect of Atomic Substitutions on Electronic Structure of Pt$_{1-x}$Au$_x$MnSb Alloys ($x$ = 0–1)

Uvarov¹,

Uvarov²,

Bespalov³

2021

Metallofiz. Noveishie Tekhnol.

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Using zone calculations in the FLAPW (the full-potential linearized augmented-plane-waves) model, the information on the energy, charge and spin characteristics of Pt 1x Au x MnSb (x  0-1) alloys is obtained. As established, the interatomic spatial electron density decreases, covalent bonds weaken, and the cohesive energies of the alloys decrease with an increase in the concentration of Au atoms in Pt 1x Au x MnSb alloys. As found, the dominant contribution to the formation of magnetic moments in Pt 1x Au x MnSb alloys is made by the 3d electrons of manganese atoms. In alloys with x  0.25 and x  0.5, the total polarization of Fermi electrons is registered, which converts these alloys to the half-metallic state.

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Section: Resultsmentioning

confidence: 81%

Effect of Atomic Substitutions on Electronic Structure of Pt$_{1-x}$Au$_x$MnSb Alloys ($x$ = 0–1)

Uvarov¹,

Uvarov²,

Bespalov³

2021

Metallofiz. Noveishie Tekhnol.

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“…In the works [14,15,21], it was found that the chemical composition and atomic disordering affect the interatomic bond energies, the de- The concentration dependences of the parameters a of the crystal lattices of alloys correlate with the charges of atoms (Fig. 2).…”

Section: Resultsmentioning

confidence: 99%

Effect of Atomic Substitutions on Electronic Structure of Pt$_{1-x}Me_{x}$MnSb ($Me$ = Ni, Au; $x$ = 0.0–1.0)

Uvarov¹,

Uvarov²

2022

Metallofiz. Noveishie Tekhnol.

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Using zone calculations in the FLAPS (the full-potential linearized augmented-plane-waves) model, information is obtained on the energy, charge and spin characteristics of Pt1−xMexMnSb alloys (Me = Ni, Au, x = 0.0-1.0). As established, with an increase in the concentration of nickel or gold atoms the interatomic spatial density of electrons decreases, covalent bonds weaken and the binding energies of atoms in alloys decrease. As found, the dominant contributions to the formation of magnetic moments are made by 3d electrons of manganese atoms, and the polarization of electrons at Fermi levels depends on the composition of alloys.

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“…To simplify the calculation procedure in this paper, the positions of the componentatoms of the Pt 1−𝑥 Ni 𝑥 MnSb alloys (𝑥 = 0.0÷1.0) are set using the symmetry operations of a simple cubic lattice 𝑃 . The correctness of this approach on the example of the study of half-Heusler phases is proved by us in [13,14].…”

Section: Methodology Of the Calculationsmentioning

confidence: 89%

“…In works [13,14,20], it was found that the chemical composition and atomic disorderings corelationally affect the interatomic bond energies, the degree of their covalence, and the parameters of the unit cells in half-Heusler alloys. Similar dependences, as indicated in (Fig.…”

Section: Resultsmentioning

confidence: 99%

Effect of Atomic Substitutions on the Electronic Structure of Pt1 – xNixMnSb Alloys (x = 0.0–1.0)

Uvarov¹,

Uvarov²,

Zagorodnii³

et al. 2022

Ukr. J. Phys.

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Using zone calculations in the FLAPW (the full-potential linearized augmented-plane-waves) model, the information on the energy, charge, and spin characteristics of Pt1-xNixMnSb alloys (x = 0.0÷1.0) is obtained. It is established that, with an increase in the concentration of nickel atoms in Pt1-xNixMnSb alloys, the interatomic space density of electrons decreases, covalent bonds weaken, and the cohesive energies of the alloys decrease. The dominant contributions to the formation of magnetic moments in Pt1-xNixMnSb alloys are made by 3d electrons of manganese atoms. In alloys with x ≥ 0.50, the complete polarization of Fermi electrons is registered, which converts these alloys to a half-metallic state.

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Distribution of Atoms on Crystallographic Positions in Heusler Alloys $M$MnSb ($M$ = Co, Ni, Cu) and Their Electronic Structure

Cited by 6 publications

References 24 publications

Effect of Atomic Substitutions on Electronic Structure of Pt$_{1-x}$Au$_x$MnSb Alloys ($x$ = 0–1)

Effect of Atomic Substitutions on Electronic Structure of Pt$_{1-x}$Au$_x$MnSb Alloys ($x$ = 0–1)

Effect of Atomic Substitutions on Electronic Structure of Pt$_{1-x}Me_{x}$MnSb ($Me$ = Ni, Au; $x$ = 0.0–1.0)

Effect of Atomic Substitutions on the Electronic Structure of Pt1 – xNixMnSb Alloys (x = 0.0–1.0)

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