First-Principle Studies of the Vibrational Properties of Carbonates under Pressure

First-Principle Studies of the Vibrational Properties of Carbonates under Pressure

Using the density functional theory with the hybrid functional B3LYP and the basis of localized orbitals of the CRYSTAL17 program code, the dependences of the wavenumbers of normal long-wave <i>ν</i> vibrations on the <i>P</i>(GPa) pressure <i>ν</i>(cm<sup>−...

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Bibliographic Details
Main Authors: Yurii N. Zhuravlev, Victor V. Atuchin
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Series:Sensors
Subjects:
calcite
dolomite
aragonite
pressure
vibrational spectroscopy
hydrostaticity
Online Access:https://www.mdpi.com/1424-8220/21/11/3644

Internet

https://www.mdpi.com/1424-8220/21/11/3644

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