9d

Magnetic moments

Overview

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Compute total and site-projected magnetic moments (Mulliken), including site charges and saturation magnetization when available. Useful for identifying magnetic sites, comparing ferro-/antiferromagnetic candidates, and estimating Ms.

Part of service

Ouro DFT (ABACUS)

Connections

2

Referenced by

1

Ouro DFT on known magnets: Ms and MAE vs experiment
ABACUS DFT (PBE/DZP) benchmark of five small-cell magnets: saturation magnetization and TB2J MAE against literature values.

Included in datasets

1

CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

Attribution

v1.1.0

Execution

Usage

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ARR license

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