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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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Principais autores: Shenghai Fan, Xuelin Zhang, Haijun Hou, Qingyuan Liu, Hongli Guo
Format: Artigo
Sprog:Inglês
Udgivet: MDPI AG 2025-08-01
Serier:Crystals
Fag:
theoretical simulations
CaCO<sub>3</sub>
structural
optical
elastic
Online adgang:https://www.mdpi.com/2073-4352/15/8/712
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