Native point defects in rock-salt and wurtzite MnSe: formation energies across the growth window and spin splitting in the A-type order
Abstract
Manganese selenide grows both as rock-salt α-MnSe, a type-II antiferromagnet, and as metastable wurtzite w-MnSe, whose magnetic order has not been measured. We compute the neutral Mn and Se vacancies and the two antisites of both polymorphs with density functional theory plus a linear-response Hubbard U, between the Se-rich limit bounded by MnSe2 and the Mn-rich limit set by the measured formation enthalpy. In α-MnSe the Mn vacancy is lowest over most of the window (0.92 eV under Se-rich conditions), consistent with its p-type conduction. In w-MnSe, the Se antisite is lowest under Se-rich conditions, narrowly in the A-type order and clearly in the stripe order, and the Se vacancy is lowest under Mn-rich conditions. The Se vacancy has nearly the same formation energy in both polymorphs, whereas defects that change the number of Mn atoms differ by 0.4-1.1 eV, although DFT+U places wurtzite below rock salt, contrary to experiment. A spin-degenerate stripe order lies 14 meV per formula unit below the altermagnetic A-type order of w-MnSe, and the formation energies shift between these orders by up to 0.24 eV, most for the Mn vacancy. Three of the four defects leave an uncompensated moment of 3-5 μB. In the A-type order, band unfolding shows that the sign-reversing splitting of the most strongly split band, about 230 meV and 3 eV below the valence-band maximum, keeps its peak height within the 8% scatter of the analysis at 3% defects, while points on its shoulders move by up to about 70 meV. Band-edge states are not resolved.
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BibTeX
@misc{solorzano2026native,
title = {{Native point defects in rock-salt and wurtzite MnSe: formation energies across the growth window and spin splitting in the A-type order}},
author = {Tomás Rojas Solorzano and Dale Igram},
howpublished = {arXiv},
year = {2026},
month = nov,
doi = {10.48550/arxiv.2611.08986},
eprint = {2611.08986},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2611.08986},
}
RIS
TY - UNPB
TI - Native point defects in rock-salt and wurtzite MnSe: formation energies across the growth window and spin splitting in the A-type order
AU - Tomás Rojas Solorzano
AU - Dale Igram
PY - 2026
DA - 2026/11/06
PB - arXiv
DO - 10.48550/arxiv.2611.08986
UR - https://arxiv.org/abs/2611.08986
AB - Manganese selenide grows both as rock-salt α-MnSe, a type-II antiferromagnet, and as metastable wurtzite w-MnSe, whose magnetic order has not been measured. We compute the neutral Mn and Se vacancies and the two antisites of both polymorphs with density functional theory plus a linear-response Hubbard U, between the Se-rich limit bounded by MnSe_2 and the Mn-rich limit set by the measured formation enthalpy. In α-MnSe the Mn vacancy is lowest over most of the window (0.92 eV under Se-rich conditions), consistent with its p-type conduction. In w-MnSe, the Se antisite is lowest under Se-rich conditions, narrowly in the A-type order and clearly in the stripe order, and the Se vacancy is lowest under Mn-rich conditions. The Se vacancy has nearly the same formation energy in both polymorphs, whereas defects that change the number of Mn atoms differ by 0.4-1.1 eV, although DFT+U places wurtzite below rock salt, contrary to experiment. A spin-degenerate stripe order lies 14 meV per formula unit below the altermagnetic A-type order of w-MnSe, and the formation energies shift between these orders by up to 0.24 eV, most for the Mn vacancy. Three of the four defects leave an uncompensated moment of 3-5 μ_B. In the A-type order, band unfolding shows that the sign-reversing splitting of the most strongly split band, about 230 meV and 3 eV below the valence-band maximum, keeps its peak height within the 8% scatter of the analysis at 3% defects, while points on its shoulders move by up to about 70 meV. Band-edge states are not resolved.
ER -