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$ab$-$initio$ Approaches for Low-Energy Spin Hamiltonians

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arxiv 1811.06553 v1 pith:GXTHDPEZ submitted 2018-11-15 cond-mat.str-el

classification cond-mat.str-el
keywords hamiltoniansinitiolow-energyapproachesmagneticmaterialsmethodsspin
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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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  1. Jsymm: A Python package for symmetry analysis of exchange tensors in magnetic Hamiltonians

    cond-mat.mtrl-sci 2026-08 conditional novelty 5.0 of 10

    Jsymm derives the most general symmetry-compatible magnetic exchange tensors for all symmetry-related bonds directly from a crystal structure file.

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