Jsymm derives the most general symmetry-compatible magnetic exchange tensors for all symmetry-related bonds directly from a crystal structure file.
$ab$-$initio$ Approaches for Low-Energy Spin Hamiltonians
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abstract
Implicit in the study of magnetic materials is the concept of spin Hamiltonians, which emerge as the low-energy theories of correlation-driven insulators. In order to predict and establish such Hamiltonians for real materials, a variety of first principles $ab$-$initio$ methods have been developed, based on density functional theory and wavefunction methodologies. In this review, we provide a basic introduction to such methods and the essential concepts of low-energy Hamiltonians, with a focus on their practical capabilities and limitations. We further discuss our recent efforts toward understanding a variety of complex magnetic systems that present unique challenges from the perspective of $ab$-$initio$ approaches.
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cond-mat.mtrl-sci 1years
2026 1verdicts
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Jsymm: A Python package for symmetry analysis of exchange tensors in magnetic Hamiltonians
Jsymm derives the most general symmetry-compatible magnetic exchange tensors for all symmetry-related bonds directly from a crystal structure file.