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Strong influence of nonmagnetic ligands on the momentum-dependent spin splitting in antiferromagnets

Journal Article · · Physical Review. B
 [1];  [2];  [3];  [4]
  1. Univ. of Colorado, Boulder, CO (United States); OSTI
  2. Univ. of Colorado, Boulder, CO (United States); Chinese Academy of Sciences (CAS), Beijing (China)
  3. Chinese Academy of Sciences (CAS), Beijing (China)
  4. Univ. of Colorado, Boulder, CO (United States)
+ Show Author Affiliations
Here, recent studies show the nonrelativistic antiferromagnetic ordering could generate momentum-dependent spin splitting analogous to the Rashba effect but free from the requirement of relativistic spin-orbit coupling. Whereas the classification of such compounds can be illustrated by different spin-splitting prototypes (SSTs) from symmetry analysis and density-functional-theory calculations, the huge variation in chemical bonding and structures of these diverse compounds possibly clouds the issue of how much of the variation in spin splitting can be traced back to the symmetry-defined characteristics, rather to the underlining chemical and structural diversity. The alternative model Hamiltonian approaches do not confront the issues of chemical and structural complexity but often consider only the magnetic sublattice, dealing with the all-important effects of the nonmagnetic ligands via renormalizing the interactions between the magnetic sites. To this end, we constructed a DFT model Hamiltonian that allows us to study SSTs at constant chemistry while retaining the realistic atomic-scale structure including ligands. This is accomplished by using a single, universal magnetic skeletal lattice (Ni2+ ions in rocksalt NiO) and designing small displacements of the nonmagnetic (oxygen) sublattice which produce, by design, the different SST magnetic symmetries. We show that (i) even similar crystal structures having very similar band structures can lead to contrasting behavior of spin splitting vs momentum, and (ii) even subtle deformations of the nonmagnetic ligand sublattice could cause a giant spin splitting in AFM-induced SST. This is a paradigm shift relative to the convention of modeling magnets without considering the nonmagnetic ligand that mediates indirect magnetic interaction (e.g., superexchange).
Research Organization:
Univ. of Colorado, Boulder, CO (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF); National Natural Science Foundation of China (NSFC)
Grant/Contract Number:
SC0010467
OSTI ID:
1851383
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 22 Vol. 103; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
antiferromagnetism
density functional calculations
electronic structure
spin-orbit coupling
spintronics