First-Principles Study on the Magnetoelectric and Optical Properties of Novel Magnetic Semiconductor Li(Mg, Cr)P With Decoupled Spin and Charge Doping

First-Principles Study on the Magnetoelectric and Optical Properties of Novel Magnetic Semiconductor Li(Mg, Cr)P With Decoupled Spin and Charge Doping

The electronic structures, magnetic and optical properties of Li1±y(Mg1−xCrx) P (x, y = 0.125) are calculated by using the first principles method based on density functional theory. We find that the incorporation of Cr causes the strong hybridization between Li-2s, P-2p, and Cr-3d orbitals, resulti...

Full description

Bibliographic Details
Main Authors: Ting Chen, Nan Wu, Yue Li, Yuting Cui, Shoubing Ding, Zhimin Wu
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-10-01
Series:Frontiers in Chemistry
Subjects:
Cr doped LiMgP
electronic structure
ferromagnetism
optical properties
first-principles calculations
31.15.A-
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2020.594411/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2020.594411/full

Similar Items