Magnetic order and valence fluctuation in a PuGa intermetallic compound studied via a first principles calculation

In order to reveal electronic properties of a plutonium‐gallium intermetallic compound (Pu3Ga), and its potential implication for microscopic mechanisms for effects of Ga doping on the electronic and structural properties, as well as the phase stability of delta‐phase PuGa alloy, a first principles...

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Veröffentlicht in:	International journal of quantum chemistry 2020-02, Vol.120 (4), p.n/a
Hauptverfasser:	Li, Ru‐song, Lu, Xing, Xin, Du‐qiang, Wang, Jin‐tao, Ao, Bing‐yun
Format:	Artikel
Sprache:	eng
Schlagworte:	Antiferromagnetism Chemistry Density functional theory dynamical mean‐field theory Electronic properties Electrons Ferromagnetism First principles Gallium base alloys intermediate correlation effect Intermetallic compounds Magnetic measurement magnetic order Magnetic properties Mean field theory Occupancy Optimization Phase stability Physical chemistry Plutonium Quantum physics Relativistic effects valence fluctuation Variation
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