First-principles study of Ga-vacancy induced magnetism in β-Ga2O3

Literature Information

Publication Date 2017-10-02
DOI 10.1039/C7CP03675B
Impact Factor 3.676
Authors

Ya Yang, Jihua Zhang, Shunbo Hu, Yabei Wu


View Original

Abstract

First principles calculations based on density functional theory were performed to study the electronic structure and magnetic properties of β-Ga2O3 in the presence of cation vacancies. We investigated two kinds of Ga vacancies at different symmetry sites and the consequent structural distortion and defect states. We found that both the six-fold coordinated octahedral site and the four-fold coordinated tetrahedral site vacancies can lead to a spin polarized ground state. Furthermore, the calculation identified a relationship between the spin polarization and the charge states of the vacancies, which might be explained by a molecular orbital model consisting of uncompensated O2− 2p dangling bonds. The calculations for the two vacancy systems also indicated a potential long-range ferromagnetic order which is beneficial for spintronics application.

Related Literature

Direct measurement of the hydrogen adsorption entropy on shape-controlled Pt nanoparticles using electrochemical microcalorimetry

Luis E. Botello, José Solla-Gullón, Víctor Climent, Juan M. Feliu, Rolf Schuster

2023-10-26 Paper

DOI: 10.1039/D3TA04937J

Interfacial phosphate-like “bridge” mediates bulk charge and surface oxygenated-intermediate migration for efficient photoelectrochemical water splitting

Cheng Wang, Wei Zhang, Shuo Gu, Shengdong Sun, Meng Zhou, Wei Chen, Shikuo Li

2023-12-02 Paper

DOI: 10.1039/D3TA06203A

Graphene oxide offers precise molecular sieving, structural integrity, microplastic removal, and closed-loop circularity in water-remediating membranes through a covalent adaptable network

Ria Sen Gupta, Samir Mandal, Amit Malakar, Siddhesh Rege, Sk. Safikul Islam, Ketaki Samanta, Ashok Misra, Suryasarathi Bose

2023-11-20 Paper

DOI: 10.1039/D3TA04539K

Back cover

2024-01-03 Cover

DOI: 10.1039/D4TA90008A

Catalytic depolymerization of polyester plastics toward closed-loop recycling and upcycling

Cheng-Bin Hong, Yulong Zhang, Haichao Liu

2023-11-22 Critical Review

DOI: 10.1039/D3GC04174C

Making chemicals from the air: the new frontier for hybrid electrosyntheses in artificial tree-like devices

Gabriele Centi, Siglinda Perathoner

2023-09-21 Critical Review

DOI: 10.1039/D3GC02135A

The structural, energetic and dehydrogenation properties of pure and Ti-doped Mg(0001)/MgH2(110) interfaces

Bo Han, Yuxiao Jia, Jianchuan Wang, Xuezhang Xiao, Lixin Chen, Lixian Sun, Yong Du

2023-11-27 Paper

DOI: 10.1039/D3TA06177A

Regulating the kinetic behaviours of polysulfides by designing an Au–COF interface in lithium–sulfur batteries

Chan Li, Ke Yang, Zelin Ma, Fei Zhao, Juan Li, Xinwu Xu, Xiaoyu Hao, Haoyuan Qi, Yibo He

2023-11-21 Paper

DOI: 10.1039/D3TA05859J

You might also like

Compound Q&A

How should waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) be handled?

Waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) ...

88634-80-42-Ethyl-4-Methyl-1H-...
Compound Q&A

What industries use Triethoxy(octyl)silane (CAS: 1385031-14-0)?

Triethoxy(octyl)silane (CAS: 1385031-14-0) is widely used in the pharmaceuticals...

1385031-14-0Triethoxy(octyl)sila...
Compound Q&A

Are there alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) in synthesis?

Several alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) exist in t...

864724-64-13-iodo-7-nitro-1H-in...
Compound Q&A

Are there alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317-71-9) in synthesis?

Yes, there are alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317...

266317-71-9Benzene, bis[(trimet...
Compound Q&A

Is Isothiazole-3-carbonitrile (CAS: 1452-17-1) safe?

Isothiazole-3-carbonitrile (CAS: 1452-17-1) is generally considered safe when us...

1452-17-1Isothiazole-3-carbon...
Compound Q&A

Is (3-Chlorophenyl)methanol (CAS: 873-63-2) safe?

(3-Chlorophenyl)methanol (CAS: 873-63-2) is considered low to moderately toxic. ...

873-63-2(3-Chlorophenyl)meth...
Compound Q&A

How is (2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid (CAS: 959583-98-3) typically synthesized?

(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)pr...

959583-98-3(2S,3S)-2-Hydroxy-3-...
Compound Q&A

What precautions should be taken when handling Methyl 2-(bromomethyl)-5-methoxybenzoate (CAS: 788081-99-2)?

Proper handling of methyl 2-(bromomethyl)-5-methoxybenzoate requires the use of ...

788081-99-2Methyl 2-(bromomethy...
Compound Q&A

What is 6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3)?

6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3) is an aro...

904805-36-36,8-Dibromoimidazo[1...
Compound Q&A

Is 3-Amino-5-bromo-2-pyridinecarbonitrile (CAS: 573675-27-1) safe?

3-Amino-5-bromo-2-pyridinecarbonitrile is considered safe when handled under pro...

573675-27-13-Amino-5-bromo-2-py...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.