Mixed 5f configuration in americium trichloride: Dynamical mean‐field theory combined with density functional theory study

The electronic properties in particular the occupation number of 5f electrons and the valence state of Am ions in americium trichloride (AmCl3) are studied by using density functional theory (DFT) merged with dynamical mean‐field theory (DMFT). We find that j = 5/2, j = 7/2 manifolds both are in the...

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Veröffentlicht in:	International journal of quantum chemistry 2023-09, Vol.123 (21)
Hauptverfasser:	Ru‐song Li, Yu‐song He, Jin‐tao Wang, Zhi‐yong Liu, Yuan‐ming Wang, Ze‐lin Cao, Xie, Zheng
Format:	Artikel
Sprache:	eng
Schlagworte:	Americium Chemistry Chlorides Conduction electrons Configurations Density functional theory Electronic properties Electrons Elementary excitations Field theory Insulation Physical chemistry Quantum mechanics Valence
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