A first-principle prediction on the magnetism and electronic structure of Ti-doped CoO with two O vacancies

作者：Zhou, J.; Wang, X. C.^*; Chen, G. F.; Yang, B. H.

来源：Current Applied Physics, 2015, 15(11): 1549-1555.

DOI：10.1016/j.cap.2015.09.008

• First-principles calculations
• Electronic structure
• Magnetism Antiferromagnetic insulator
• Half-metallic character

The electronic structure and magnetism in Co14Ti2O14 systems are investigated by using the first-principles calculations. The system of 2 x 2 x 2 Co14Ti2O16 supercell doped with Ti at 9 and 11 position shows a half-metallic character with a high spin polarization. Based on the above system, we remove two O atoms to form two O vacancies. The two O vacancies near Ti have a huge effect on the electronic structure and magnetic properties of Co14Ti2O14 system. When O vacancies locate at 1 and 3 positions, the system shows a half-metallic character. For the O vacancies at 6 and 8 positions, the system shows a semiconducting character. The system with O vacancies at 9 and 11 positions is a typical spin gapless semiconductor.

• 出版日期2015-11
• 单位天津理工大学; 河北工业大学