Mechanical and Electronic Properties of Fe(II) Doped Calcite: Ab Initio Calculations

Calcite (CaCO<sub>3</sub>), a widely used mineral in materials science and environmental engineering, exhibits excellent stability but has limited mechanical strength and a wide electronic band gap, restricting its broader functional applications. To address these limitations, we systema...

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Bibliographic Details
Published in:Crystals
Main Authors: Zhangci Wu, Xiao Zhi, Fujie Jia, Jiayuan Ye, Neng Li
Format: Article
Language:English
Published: MDPI AG 2025-06-01
Subjects:
calcite
Fe-doped
electronic structure
mechanical properties
ab initio calculation
Online Access:https://www.mdpi.com/2073-4352/15/6/566

Internet

https://www.mdpi.com/2073-4352/15/6/566

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