TY - JOUR

T1 - Antiferromagnetism-Induced Spin Splitting in Systems Described by Magnetic Layer Groups

AU - Egorov, Sergei A.

AU - Litvin, Daniel B.

AU - Evarestov, Robert A.

PY - 2021/7/29

Y1 - 2021/7/29

N2 - In this paper, we report the classification of all the 528 magnetic layer groups into seven spin splitting prototypes, in analogy to the similar classification previously reported for the 1651 magnetic space groups [Yuan et al., Phys. Rev. Mat.2021,5, 014409]. According to this classification, induced (Pekar–Rashba) spin splitting is possible in the antiferromagnetic monolayers described by magnetic layer groups of type I (no anti-unitary operations) and III, both in the presence and in the absence of the space inversion operation. As one specific application, we have studied theoretically the (110) monolayer of antiferromagnetic (AFM) MnO2. Our density functional theory calculations for this structure predicted colossal (on the order of 1 eV) spin splitting in the entire Brillouin zone, similar to the case of the (110) monolayer of AFM MnF2 which was studied by us earlier. This splitting is much larger compared to the corresponding values for the bulk AFM1 structure of β-MnO2, which was rationalized by noting that the (110) monolayer is described by the type I magnetic layer group that does not contain anti-unitary symmetry operations, and therefore, spin splitting is not suppressed anywhere in the entire Brillouin zone, including high-symmetry points and lines.

AB - In this paper, we report the classification of all the 528 magnetic layer groups into seven spin splitting prototypes, in analogy to the similar classification previously reported for the 1651 magnetic space groups [Yuan et al., Phys. Rev. Mat.2021,5, 014409]. According to this classification, induced (Pekar–Rashba) spin splitting is possible in the antiferromagnetic monolayers described by magnetic layer groups of type I (no anti-unitary operations) and III, both in the presence and in the absence of the space inversion operation. As one specific application, we have studied theoretically the (110) monolayer of antiferromagnetic (AFM) MnO2. Our density functional theory calculations for this structure predicted colossal (on the order of 1 eV) spin splitting in the entire Brillouin zone, similar to the case of the (110) monolayer of AFM MnF2 which was studied by us earlier. This splitting is much larger compared to the corresponding values for the bulk AFM1 structure of β-MnO2, which was rationalized by noting that the (110) monolayer is described by the type I magnetic layer group that does not contain anti-unitary symmetry operations, and therefore, spin splitting is not suppressed anywhere in the entire Brillouin zone, including high-symmetry points and lines.

KW - BILBAO CRYSTALLOGRAPHIC SERVER

KW - VALENCE

KW - REPRESENTATIONS

KW - SURFACES

KW - STATES

KW - MNO2

UR - http://www.scopus.com/inward/record.url?scp=85111537416&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/d8180163-d483-3478-b494-e56b0d00f626/

U2 - 10.1021/acs.jpcc.1c02653

DO - 10.1021/acs.jpcc.1c02653

M3 - Article

VL - 125

SP - 16147

EP - 16154

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 29

ER -