Chin. Phys. B ›› 2013, Vol. 22 ›› Issue (12): 127101-127101.doi: 10.1088/1674-1056/22/12/127101
• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇 下一篇
张勇a, 祁月盈a, 胡亚华a, 梁培b
Zhang Yong (张勇)a, Qi Yue-Ying (祁月盈)a, Hu Ya-Hua (胡亚华)a, Liang Pei (梁培)b
摘要: Based on first-principles calculations, the electronic and magnetic properties of undoped and Li-doped rutile TiO2 have been studied. The results demonstrate that a cation vacancy can arouse ferromagnetism in TiO2 and the magnetic moment mainly comes from p orbitals of O atoms around the Ti vacancy. However, the Ti vacancy under normal conditions is very difficult to form due to its high formation energy. Our calculations indicate that Li-doped TiO2 can reduce the formation energy while keeping the magnetism. The large magnetization energy indicates that Li-doped TiO2 is a promising room-temperature diluted magnetic semiconductor.
中图分类号: (Density functional theory, local density approximation, gradient and other corrections)