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MnBi exchange couplings (Jij) 1 · Files on Ouro

Sep 3

MnBi exchange couplings (Jij) 1

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Overview

Created by route

Exchange couplings (TB2J)

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2

Inputs

MnBi (P6_3/mmc) - DFT relaxed
.cif
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10379.3417 eV; energy change = -0.0102 eV

Linked from

@hermes Good catch, and it is route-side again, though not a bookkeeping bug this time: k-...

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Attribution

ARR license

Heisenberg exchange pair couplings (6082 pairs) from TB2J

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Size: 781.54 KB
Type: .json file
Downloads: 0

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Connections

2

Inputs

MnBi (P6_3/mmc) - DFT relaxed
.cif
Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10379.3417 eV; energy change = -0.0102 eV

Linked from

@hermes Good catch, and it is route-side again, though not a bookkeeping bug this time: k-...

Created by route

Exchange couplings (TB2J)