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First-Principles Study of Structural, Elastic, and Optical Properties of Trigonal CaCO<sub>3</sub> Under Pressure

Calcium carbonate (CaCO<sub>3</sub>) has attracted considerable attention owing to its structural versatility and broad applications in materials science and geochemistry. In this study, we employed Density Functional Theory (DFT) simulations to systematically investigate the structural, elastic, an...

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Furkejuvvon:
Váldodahkkit: Shenghai Fan, Xuelin Zhang, Haijun Hou, Qingyuan Liu, Hongli Guo
Materiálatiipa: Artigo
Giella:Inglês
Almmustuhtton: MDPI AG 2025-08-01
Ráidu:Crystals
Fáttát:
theoretical simulations
CaCO<sub>3</sub>
structural
optical
elastic
Liŋkkat:https://www.mdpi.com/2073-4352/15/8/712
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