First-Principles Calculations of Electronic Structure and Ferromagnetic Properties of Pd-Doped CdS

• 作 者: SuihuDANG[1]ChunxiaLI[1]WeiJIA[2]ZhuxiaZHANG[2]BingsheXU[2]
• 机 构: College of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan,China,030024
• 出 处: 2011中国功能材料科技与产业高层论坛
• 发表日期: 2011年期

　　The magnetism and electronic structures of Pd-doped CdS were studied by the first-principles calculations.It was found that Pd prefered to substitute Cd site in CdS host,and this doped configuration favored the ferromagnetic ground state.Electronic structures suggested magnetic moments mainly came from the doped Pd atom and the spin polarized S.Pd-doped CdS was ferromagnetic semiconductor and the ferromagnetism can be explained by p-d hybridization mechanism.These results suggested that the Pd-doped wide band CdS may present a promising dilute magnetic semiconductor.