Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations

Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations

The electronic structure and mechanical and optical properties of five pyrophosphate crystals with very complex structures are studied by first principles density functional theory calculations. The results show the complex interplay of the minor differences in specific local structures and composit...

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Bibliographic Details
Main Authors: Redouane Khaoulaf, Puja Adhikari, Mohamed Harcharras, Khalid Brouzi, Hamid Ez-Zahraouy, Wai-Yim Ching
Format: Article
Language:English
Published: MDPI AG 2019-02-01
Series:Applied Sciences
Subjects:
Pyrophosphate
electronic structure
mechanical properties
optical properties
first-principles calculations
Online Access:https://www.mdpi.com/2076-3417/9/5/840

Internet

https://www.mdpi.com/2076-3417/9/5/840

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