DFT Insights into the Physical Properties of Layered LiMnSe<sub>2</sub> and LiMnTe<sub>2</sub> Compounds

DFT Insights into the Physical Properties of Layered LiMnSe<sub>2</sub> and LiMnTe<sub>2</sub> Compounds

Using state-of-the-art first-principles electronic-band-structure calculations alongside density functional theory, we investigated the structural, elastic, electronic, and magnetic properties of LiMnZ<sub>2</sub> (Z = Se, Te) compounds with a trigonal structure. Initially, we determined...

Full description

Bibliographic Details
Main Authors: Abdennour Benmakhlouf, Fares Faid, Nedjmeddine Ghermoul, Kemal Özdoğan, Taoufik Helaimia, Abdelmadjid Bouhemadou, Iosif Galanakis
Format: Article
Language:English
Published: MDPI AG 2024-09-01
Series:Metals
Subjects:
first-principles calculations
electronic band structure
ferromagnetism
half-metal
elastic properties
Slater–Pauling
Online Access:https://www.mdpi.com/2075-4701/14/9/1036

Internet

https://www.mdpi.com/2075-4701/14/9/1036

Similar Items