The Journal of chemical physics
Magnetic energy investigations on Ni2(PO4) (OH) and NaNiPO4.
Joseph Kolis, Adolph Beyerlein
Published: 202510.1063/5.0288909
Abstract
The Ni-Ni magnetic exchange parameters for the one-dimensional structures Ni2(PO4) (OH) and NaNiPO4 were calculated using the combined SIESTA_TB2J programs. This approach facilitates the generation of a Hamiltonian in terms of localized atomic orbita…
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