标题：Quantum confinement effect on the vacancy-induced spin polarization in carbon, silicon, and germanium nanoparticles: Density functional analysis
作者：Zhang, Zhenkui; Dai, Ying; Huang, Baibiao; Whangbo, Myung-Hwan
作者机构：[Zhang, Zhenkui; Dai, Ying; Huang, Baibiao] Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China.; [Whangbo, Myung-Hwan 更多
通讯作者地址：[Zhang, ZK]Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China.
来源：APPLIED PHYSICS LETTERS
关键词：defect states; density functional theory; diamond; elemental; semiconductors; germanium; nanoparticles; silicon; spin polarised; transport; vacancies (crystal)
摘要：Density functional calculations were carried out to examine the vacancy-induced spin polarization in diamond, silicon, and germanium nanoparticles and the magnetic coupling between the vacancy-induced defect states in those nanoparticles. Our calculations show that the vacancy-induced defect states are spin-polarized in diamond nanoparticles regardless of their size but this happens in silicon and germanium nanoparticles only when their size is small, which is in reasonable agreement with the experimentally observed magnetic behaviors. The vacancy-induced defect states on adjacent vacancies prefer to couple ferromagnetically in C nanoparticles but antiferromagnetically in Si and Ge nanoparticles.