The combination effect of cation vacancies and O2 adsorption on ferromagnetism of Na0.5Bi0.5TiO3（100） surface is studied by using density functional theory. An ideal Na0.5Bi0.5TiO3（100） surface is non-magnetic and...The combination effect of cation vacancies and O2 adsorption on ferromagnetism of Na0.5Bi0.5TiO3（100） surface is studied by using density functional theory. An ideal Na0.5Bi0.5TiO3（100） surface is non-magnetic and the cation vacancy could induce the magnetism. By comparing the formation energies for Na, Bi and Ti vacancy, the Na vacancy is more stable than the others. Therefore, we focus on the configuration and electric structure for the system of O2 molecule adsorption on the Na0.5Bi0.5TiO3（100） surface with a Na vacancy. Among the five physisorption configurations we considered, the most likely adsorption position is Na vacancy. The O2 adsorption enhances the magnetism of the system. The contribution of spin polarization is mainly from the O 2p orbitals. The characteristics of exchange coupling are also calculated, which show that the ferromagnetic coupling is favorable. Compared with the previous calculation results, our calculations could explain the room-temperature ferromagnetism of Na0.5Bi0.5TiO3 nanocrytalline powders more reasonably, because of taking into account adsorbed oxygen and cation vacancies. Moreover, our results also show that adsorption of O2 molecule as well as introduction of cation vacancies may be a promising approach to improve multiferroic materials.展开更多
Atomistic simulation has been performed to investigate the dynamical and defect properties of multiferroic hexagonal YMnO3 with newly developed interaction potentials. Dynamical calculation reveals that phonon vibrati...Atomistic simulation has been performed to investigate the dynamical and defect properties of multiferroic hexagonal YMnO3 with newly developed interaction potentials. Dynamical calculation reveals that phonon vibrations of hexagonal YMnO3 are quite different from those of orthorhombic YMnO3. Defect calculation finds that O Frenkel is the most probable intrinsic disorder, and Mn antisite defect is favorable to exist, especially for Mn ions entering the Y2 sites. It is also found that holes prefer to localize at O2sites rather than at Mn3+ sites, while the electron can be localized at the Mn3+ site. The disproportionation of Mn3+ ions is unlikely to occur in hexagonal YMnO3.展开更多
基金supported by the National Natural Science Foundation of China (No.11547176, No.11704006)Henan College Key Research Project (No.15A140017)
文摘The combination effect of cation vacancies and O2 adsorption on ferromagnetism of Na0.5Bi0.5TiO3（100） surface is studied by using density functional theory. An ideal Na0.5Bi0.5TiO3（100） surface is non-magnetic and the cation vacancy could induce the magnetism. By comparing the formation energies for Na, Bi and Ti vacancy, the Na vacancy is more stable than the others. Therefore, we focus on the configuration and electric structure for the system of O2 molecule adsorption on the Na0.5Bi0.5TiO3（100） surface with a Na vacancy. Among the five physisorption configurations we considered, the most likely adsorption position is Na vacancy. The O2 adsorption enhances the magnetism of the system. The contribution of spin polarization is mainly from the O 2p orbitals. The characteristics of exchange coupling are also calculated, which show that the ferromagnetic coupling is favorable. Compared with the previous calculation results, our calculations could explain the room-temperature ferromagnetism of Na0.5Bi0.5TiO3 nanocrytalline powders more reasonably, because of taking into account adsorbed oxygen and cation vacancies. Moreover, our results also show that adsorption of O2 molecule as well as introduction of cation vacancies may be a promising approach to improve multiferroic materials.
基金supported by the National Natural Science Foundation of China (Grant Nos. U0734001 and 50772054)the Ministry of Science and Technology of China (Grant No. 2009CB929202)
文摘Atomistic simulation has been performed to investigate the dynamical and defect properties of multiferroic hexagonal YMnO3 with newly developed interaction potentials. Dynamical calculation reveals that phonon vibrations of hexagonal YMnO3 are quite different from those of orthorhombic YMnO3. Defect calculation finds that O Frenkel is the most probable intrinsic disorder, and Mn antisite defect is favorable to exist, especially for Mn ions entering the Y2 sites. It is also found that holes prefer to localize at O2sites rather than at Mn3+ sites, while the electron can be localized at the Mn3+ site. The disproportionation of Mn3+ ions is unlikely to occur in hexagonal YMnO3.
