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

✍ Scribed by Wen-Zhi Xiao; Ling-Ling Wang; Liang Xu; Qing Wan; An-Lian Pan

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 965 KB
• Volume: 150
• Category: Article
• ISSN: 0038-1098
• DOI: 10.1016/j.ssc.2010.02.007

✦ Synopsis

Based on first-principles spin-polarized density functional theory calculations, the electronic and magnetic properties of nitrogen-doped monoclinic β-phase gallium oxide are investigated. Calculations predict that the spin-polarized state is stable with a magnetic moment of about 1.0 µ B per nitrogendopant. 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.