First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg<sub>2</sub>Si)

First-Principles Investigation of Electronic and Related Properties of Cubic Magnesium Silicide (Mg<sub>2</sub>Si)

We present results from ab initio, self-consistent calculations of electronic, transport, and bulk properties of cubic magnesium silicide (Mg<sub>2</sub>Si). We employed a local density approximation (LDA) potential to perform the computation, following the Bagayoko, Zhao, and Williams (...

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Bibliographic Details
Main Authors: Allé Dioum, Yacouba I. Diakité, Yuiry Malozovsky, Blaise Awola Ayirizia, Aboubaker Chedikh Beye, Diola Bagayoko
Format: Article
Language:English
Published: MDPI AG 2023-02-01
Series:Computation
Subjects:
density functional theory (DFT)
second DFT theorem
band gap
density of states
effective masses
bulk modulus
Online Access:https://www.mdpi.com/2079-3197/11/2/40

Internet

https://www.mdpi.com/2079-3197/11/2/40

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