Electronic structure and magnetism of 3d metal substituted Li3N
Source abstract
Abstract
Abstract Electronic structure of Li2[(Li1−xMx)N] system (M=Co, Ni, Cu) is studied using the supercell approach and the local spin density approximation (LSDA). The results in all cases correspond to the 1+ valence state of the cation M. To account for the strong electron correlation the LDA+U method is employed.
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Research context
OpenAlex topics: Inorganic Chemistry and Materials · Heusler alloys: electronic and magnetic properties · Advanced Chemical Physics Studies
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References (6)
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