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Electronic and Magnetic Properties of F Atoms Adsorbed TiO2:Mn(001) Diluted Magnetic Semiconductor Thin Films:First-principles Calculation
LI Xiangran, LI Dan, WANG Chunlei, NIU Yuan, ZHAO Hongmin, LIANG Chunjun
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2014, 31 (1): 96-102.  
Abstract344)      PDF (1808KB)(1166)      
We performed first-principles calculations of Mn-doped structures in which Mn atoms substitute Ti atoms.Formation energy,density of state and magnetic moment are calculated for Mn ions doped TiO2(001) and F-TiO2(001) thin films.In all doping configurations adsorption of F atoms on surface lowers formation energy of TiO2:Mn system significantly.Magnetic moments of Mn ions are reduced,whereas those of O atoms on surface are increased.Magnetic moment of O atoms is mainly derived from spin polarization px and py orbitals.F adsorption promotes doping of Mn atoms and improves stability of structure,magnetism,and metallicity to a certain extent.
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