Keywords: First principles
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Journal Articles
Multidiscipline Modeling in Materials and Structures (2024) 20 (1): 197–210.
Published: 12 January 2024
... of Li7P3S11 are thoroughly explored through first-principles calculations. Findings This investigation encompasses the intricate atom-dominated valence and conduction bands, spatial charge density distribution and the breakdown of atom and orbital contributions to van Hove singularities. Additionally...

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