Electronic structure and magnetic properties in Nitrogen-doped beta-Ga2O3 from density functional calculations

Xiao WZ; Wang LL; Xu LWan QPan AL

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Electronic structure and magnetic properties in Nitrogen-doped beta-Ga2O3 from density functional calculations

机译：Electronic structure and magnetic properties in Nitrogen-doped beta-Ga2O3 from density functional calculations

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摘要

Based on first-principles spin-polarized density functional theory calculations, the electronic and magnetic properties of nitrogen-doped monoclinic beta-phase gallium oxide are investigated. Calculations predict that the spin-polarized state is stable with a magnetic moment of about 1 0 mu(B) per nitrogen-dopant The magnetic moment mainly arises from the p orbital of nitrogen, with a little contribution from the Oxygen atoms surrounding it. Magnetic coupling between different nitrogen atoms is discussed, and the results show that the hole-mediated short-range p-p exchange mechanism is responsible for the predicted ferromagnetism. Calculations also reveal that experimentally observed red-shift should be N-2p gap states to band transition Crown.

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来源
《Solid State Communications》 |2010年第18期|852-856|共5页
作者
Xiao WZ; Wang LL; Xu LWan QPan AL;
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作者单位

Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education, School of Physics and Microelectronics, Hunan University, Changsha 410082, China;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
A. Dilute magnetic semiconductor; B. Nitrogen-doped Ga2O; D. Magnetic properties; D. Electronic structure;

Electronic structure and magnetic properties in Nitrogen-doped beta-Ga2O3 from density functional calculations

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