# Electronic structures and magnetic stabilities of 2D Mn-doped GaAs nanosheets: The role of long-range exchange interactions and doping strategies

## Abstract

We investigate the structural, electronic and magnetic properties of Mn atoms doped two-dimensional (2D) hexagonal GaAs nanosheets (GaAsNSs) using both first-principle calculations and Monte Carlo simulations. The first-principle molecular dynamics is first used to test the structural stability of Mn-doped GaAsNS ((Ga,Mn)AsNS). The analysis of spin-resolved electronic structures and determination of magnetic exchange interactions based on density functional theory (DFT) calculations reveals the existence of long-range exchange interaction in the system. Finally, Metropolis Monte Carlo simulation is employed to estimate Curie temperatures (T{sub C}s) of (Ga,Mn)AsNSs with different doping concentrations by different doping strategies. The results indicate that a T{sub C} up to 82 K can be obtained in regularly-doped (Ga,Mn)AsNSs and doping strategies have prominent impact on T{sub C}s of the systems, which emphasizes the importance of both long-range interactions and doping strategies in reduced dimensional diluted magnetic semiconductors (DMSs)

- Authors:

- College of Physical science and Technology, Sichuan University, Chengdu 610064 (China)
- (China)

- Publication Date:

- OSTI Identifier:
- 22314348

- Resource Type:
- Journal Article

- Resource Relation:
- Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COMPUTERIZED SIMULATION; CONCENTRATION RATIO; CURIE POINT; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; EXCHANGE INTERACTIONS; GALLIUM ARSENIDES; INTERACTION RANGE; MAGNETIC PROPERTIES; MAGNETIC SEMICONDUCTORS; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; NANOSTRUCTURES; STABILITY

### Citation Formats

```
Lan, Mu, Xiang, Gang, E-mail: gxiang@scu.edu.cn, Zhang, Xi, E-mail: xizhang@scu.edu.cn, and Department of Physics and Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064.
```*Electronic structures and magnetic stabilities of 2D Mn-doped GaAs nanosheets: The role of long-range exchange interactions and doping strategies*. United States: N. p., 2014.
Web. doi:10.1063/1.4894395.

```
Lan, Mu, Xiang, Gang, E-mail: gxiang@scu.edu.cn, Zhang, Xi, E-mail: xizhang@scu.edu.cn, & Department of Physics and Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064.
```*Electronic structures and magnetic stabilities of 2D Mn-doped GaAs nanosheets: The role of long-range exchange interactions and doping strategies*. United States. doi:10.1063/1.4894395.

```
Lan, Mu, Xiang, Gang, E-mail: gxiang@scu.edu.cn, Zhang, Xi, E-mail: xizhang@scu.edu.cn, and Department of Physics and Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064. Thu .
"Electronic structures and magnetic stabilities of 2D Mn-doped GaAs nanosheets: The role of long-range exchange interactions and doping strategies". United States.
doi:10.1063/1.4894395.
```

```
@article{osti_22314348,
```

title = {Electronic structures and magnetic stabilities of 2D Mn-doped GaAs nanosheets: The role of long-range exchange interactions and doping strategies},

author = {Lan, Mu and Xiang, Gang, E-mail: gxiang@scu.edu.cn and Zhang, Xi, E-mail: xizhang@scu.edu.cn and Department of Physics and Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064},

abstractNote = {We investigate the structural, electronic and magnetic properties of Mn atoms doped two-dimensional (2D) hexagonal GaAs nanosheets (GaAsNSs) using both first-principle calculations and Monte Carlo simulations. The first-principle molecular dynamics is first used to test the structural stability of Mn-doped GaAsNS ((Ga,Mn)AsNS). The analysis of spin-resolved electronic structures and determination of magnetic exchange interactions based on density functional theory (DFT) calculations reveals the existence of long-range exchange interaction in the system. Finally, Metropolis Monte Carlo simulation is employed to estimate Curie temperatures (T{sub C}s) of (Ga,Mn)AsNSs with different doping concentrations by different doping strategies. The results indicate that a T{sub C} up to 82 K can be obtained in regularly-doped (Ga,Mn)AsNSs and doping strategies have prominent impact on T{sub C}s of the systems, which emphasizes the importance of both long-range interactions and doping strategies in reduced dimensional diluted magnetic semiconductors (DMSs)},

doi = {10.1063/1.4894395},

journal = {Journal of Applied Physics},

number = 8,

volume = 116,

place = {United States},

year = {Thu Aug 28 00:00:00 EDT 2014},

month = {Thu Aug 28 00:00:00 EDT 2014}

}