Experimental low-temperature-phase MnBi, NiAs type (P6_3/mmc), a = 4.286 Ã…, c = 6.116 Ã….
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)MnBi exchange couplings (Jij) 3
.jsonHeisenberg exchange pair couplings (4730 pairs) from TB2J
MnBi exchange couplings (Jij) 2
.jsonHeisenberg exchange pair couplings (4730 pairs) from TB2J
MnBi (P6_3/mmc) - DFT relaxed 2
.cifCell + ionic relaxation with ABACUS DFT; 0.04 eV/Ã… threshold; final energy = -10378.8237 eV; energy change = -0.0141 eV
MnBi (P6_3/mmc) - DFT relaxed 1
.cifCell + ionic relaxation with ABACUS DFT; 0.04 eV/Ã… threshold; final energy = -10376.6269 eV; energy change = -1.4050 eV
MnBi (P6_3/mmc) - DFT relaxed
.cifCell + ionic relaxation with ABACUS DFT; 0.04 eV/Ã… threshold; final energy = -10379.1023 eV; energy change = -0.0149 eV
MnBi spin-2 charge density 1
.cubeGaussian cube spin channel 2 (SPIN2_CHG.cube)
MnBi charge density 1
.cubeGaussian cube charge density (SPIN1_CHG.cube)
MnBi spin-2 charge density
.cubeGaussian cube spin channel 2 (SPIN2_CHG.cube)
MnBi charge density
.cubeGaussian cube charge density (SPIN1_CHG.cube)
Bi2Mn2 relaxed with Prophet
.cif-OAME-MBD, with antiferromagnetic local moments from Prophet-Spin (Ms = 0.934 T) in the atomsite_moment loop.