Magnetic properties in nitrogen-doped CeO2 from first-principles calculations

作者：Xiao, Wen Zhi; Wang, Ling Ling^*; Xu, Liang; Wan, Qing; Pan, An Lian; Deng, Hui Qiu

来源：Physica B: Condensed Matter , 2010, 405(23): 4858-4862.

DOI：10.1016/j.physb.2010.09.020

• Density functional theory
• Magnetic properties
• Electronic structure
• Dilute magnetic semiconductor
• Nitrogen-doped CeO2

The electronic structures and magnetic properties of N-doped CeO2 crystals have been investigated by first-principles calculations based on density functional theory with and without U. The results demonstrate a magnetic moment of 1.00 mu(B) per N obtained from all schemes. Predictions based on both LSDA and GGA calculations with and without U capture a half-metallic ground state for the N-doped CeO2 system. Several doped configurations calculations within LSDA demonstrate that there exist robust ferromagnetic couplings between these local magnetic moments, which mainly stem from Hund's rule coupling. The hole-mediated long-range double exchange mechanism is responsible for the predicted ferromagnetism. It turns out that the percolation concentration needed to establish the collective ferromagnetism is at a few percent. However, further test calculations show that a weakly half-metallic ground state is predicted by GGA+U for this system.

• 出版日期2010-12-1
• 单位湖南大学; 湖南工程学院