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Tuning the magnetic ordering driven by cationic antisite defects in the Li(ZnMn)As system
ManFu Wang1, WeiJia Tang1, JinGang Zhang1
1School of Mechanical Engineering and Automation, Dalian Polytechnic University, Dalian, 116034, P. R. China. guibing_pang@163.com.
Physical Chemistry Chemical Physics : PCCP
|August 24, 2023
Summary
Antisite defects in Li(ZnMn)As create p-type dilute magnetic semiconductors. This defect engineering enhances ferromagnetic coupling between manganese ions, offering insights for future material design.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Solid-State Chemistry
Background:
- Dilute magnetic semiconductors (DMS) are crucial for spintronic applications.
- Understanding defect mechanisms is key to controlling DMS properties.
- Li(ZnMn)As is a promising material for DMS research.
Purpose of the Study:
- Investigate the impact of antisite defects on the electronic and magnetic properties of Li(ZnMn)As.
- Elucidate the mechanism behind ferromagnetic coupling in defective Li(ZnMn)As.
- Design a novel DMS with tunable carrier concentration.
Main Methods:
- First-principles calculations using the Perdew-Burke-Ernzerhof generalized gradient approximation.
- Analysis of electronic structure and d-sp hybrid orbital formation.
- Examination of cation antisite defects (Zn substitution for As).
Main Results:
- Antisite defects induce d-sp hybridization, enhancing Mn-3d electron delocalization.
- A Mn(↑)-As(↓)-ZnAs(↓)-Mn(↑) channel facilitates indirect exchange coupling.
- Zn antisite defects lead to acceptor doping and p-type conductivity.
- Ferromagnetic coupling is favored in the presence of antisite defects.
Conclusions:
- Antisite defects in Li(ZnMn)As create a p-type DMS with enhanced ferromagnetic interactions.
- The study reveals the mechanism of ferromagnetic coupling mediated by defects.
- This work provides a theoretical basis for designing novel DMS with controllable properties.
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