Calculating spin crossover temperatures by a first-principles LDA+U scheme with parameter U evaluated from GW

The prediction of spin crossover (SCO) temperatures (T1/2) depends sensitively on the description of local Coulomb correlation. Due to its balance between accuracy and computational cost, local density approximation combined with Hubbard U model (LDA+U) is an appealing tool for this purpose. Despite...

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Veröffentlicht in:	The Journal of chemical physics 2019-10, Vol.151 (13), p.134701-134701
1. Verfasser:	Zhang, Yachao
Format:	Artikel
Sprache:	eng
Schlagworte:	Coordination compounds Crossovers Electronic structure First principles Predictions
Online-Zugang:	Volltext
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