Exploring high pressure structural transformations, electronic properties and superconducting properties of MH2 (M = Nb, Ta)

Exploring high pressure structural transformations, electronic properties and superconducting properties of MH2 (M = Nb, Ta)

The high-pressure structures and properties of MH2 (M = Nb, Ta) are explored through an ab initio evolutionary algorithm for crystal structure prediction and first-principles calculations. It is found that NbH2 undergoes a phase transition from a cubic Fm3¯m structure with regular NbH8 cubes to an o...

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Bibliographic Details
Main Authors: Jinquan Zhang, Yanqi Wang, Libiao Tang, Juyi Duan, Jingjing Wang, Song Li, Meng Ju, Weiguo Sun, Yuanyuan Jin, Chuanzhao Zhang
Format: Article
Language:English
Published: Elsevier 2022-12-01
Series:Arabian Journal of Chemistry
Subjects:
Metal hydrides
First-principles calculation
High pressure
Electron localization function
Superconductivity
Pressure–temperature phase diagram
Online Access:http://www.sciencedirect.com/science/article/pii/S1878535222006633

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