Structural and electronic characteristics of Na2FeSiO4. (IMAGE)

Higher Education Press

Structural and electronic characteristics of Na2FeSiO4.

Caption

 (a) Crystal structure of Na2FeSiO4 showing interconnected FeO4 and SiO4 tetrahedra with Na ions positioned in the framework; (b) charge density map illustrating electron accumulation around oxygen atoms; (c) electronic DOS calculated using standard DFT; (d) DOS obtained with the DFT + U method, highlighting the effects of on-site Coulomb correction.

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HIGHER EDUCATION PRESS

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