Effect of Atomic Substitutions on Electronic Structure of Pt$_{1-x}Me_{x}$MnSb ($Me$ = Ni, Au; $x$ = 0.0–1.0)
V. M. Uvarov, M. V. Uvarov
Институт металлофизики им. Г. В. Курдюмова НАН Украины, бульв. Академика Вернадского, 36, 03142 Киев, Украина
Получена: 28.05.2022; окончательный вариант - 13.06.2022. Скачать: PDF
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 Pt$_{1-x}Me_{x}$MnSb 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.
Ключевые слова: bandstructure calculations, Heusler alloys, bandstructure, magnetic moments, polarized bandstructure state, spintronic.
URL: https://mfint.imp.kiev.ua/ru/abstract/v44/i08/0975.html
PACS: 62.20.-x, 63.20.dk, 71.15.-m, 71.15.Mb, 71.20.Nr, 71.27.+a