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Flatbands in frustrated lattice X3MnN3 (X = Ca, Sr, Ba): A first-principles study.
- Source :
-
Journal of Applied Physics . 7/28/2023, Vol. 134 Issue 4, p1-8. 8p. - Publication Year :
- 2023
-
Abstract
- Frustrated lattices with dispersionless band structures and fully localized states are an exciting platform for exploring many-body physics. In this work, we identify X 3 MnN 3 (X = Ca, Sr, Ba) as a frustrated lattice and investigate its physical properties in the ferromagnetic (FM) and antiferromagnetic (AFM) states based on first-principles calculations. Our results show that all three materials in FM and A-type AFM configurations have flatbands with band touching in the k z ∼ 0 and k z ∼ π planes with bandwidths less than 0.2 eV. Intriguingly, the flatband is tuned to the Fermi level when X 3 MnN 3 is transformed into the FM state. Furthermore, we find the two-dimensional dice model hidden in X 3 MnN 3 by treating the coupled Mn and N atoms as a basic site, revealing that the compact localized state is generated by destructive interferences between the hopping amplitudes, and the dice models stack the system staggered along the c -axis. Our work provides new candidate materials for exploring strong correlation physics and reveals the mechanism of their localized state. [ABSTRACT FROM AUTHOR]
- Subjects :
- *FERMI level
*ALKALINE earth metals
*TWO-dimensional models
*BANDWIDTHS
Subjects
Details
- Language :
- English
- ISSN :
- 00218979
- Volume :
- 134
- Issue :
- 4
- Database :
- Academic Search Index
- Journal :
- Journal of Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 169709904
- Full Text :
- https://doi.org/10.1063/5.0155874