First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo<sub>2</sub>C with Vacancy Defects and Substitutional Doping

First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo<sub>2</sub>C with Vacancy Defects and Substitutional Doping

In this study, the first-principles method is adapted to establish key data for β-Mo<sub>2</sub>C with various point defects. A particular focus is comparatively studying the effects of point vacancies and different substitutional doping elements on the structures and electronic, magneti...

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Bibliographic Details
Main Authors: Xiaoliang Qing, Jing Guo, Xiaoxiao Liu, Qian Zhang, Tammam Kaid, Nathan Outterside, Cong Tang, Li Wang, Qingxiang Yang, Xuejun Ren
Format: Article
Language:English
Published: MDPI AG 2024-12-01
Series:Crystals
Subjects:
carbides
defects
vacancies
substitutional doping
magnetism
Online Access:https://www.mdpi.com/2073-4352/15/1/33
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