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

Abstract

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.

The Solid Solutions of Heusler Alloys (Pd$_{1-x}Me_{x})_{2}$MnSn ($Me$ = Co, Ni, $x$ = 0.0–1.0): Energy, Charge, and Magnetic Characteristics

“…Good model systems of this plan are a series of Pt 1−x Me x MnSb alloys (Me = Ni, Cu, Au, x = 0.0-1.0) (C1 b -structures) [19,20]. In our earlier works [21][22][23], information about the energetic, charge, and spin characteristics of the mentioned alloys was obtained using the WIEN2k software package [24]. It has been established that with an increase in the concentration of Meatoms, the electron density in the interatomic region of the compounds decreases, covalent bonds weaken, and the binding energies of atoms in the alloys decrease.…”