Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO₂ dilute magnetic semiconductors

According to density functional theory (DFT) using the plane wave base and pseudo-potential, we investigate the effects of the specific location of oxygen vacancy (VO) in a (Ti,Co)O 6 distorted octahedron on the spin density and magnetic properties of Co-doped rutile TiO2 dilute magnetic semiconductors. Our calculations suggest that the V O location has a significant influence on the magnetic moment of individual Co cations. In the case where two Co atoms are separated far away from each other, when the V O is located at the equatorial site of a Co-contained octahedron, the ground state of the two Co cations is d6 (t3 2g ↑, t 3 2g ↓) without any magnetic moment. However, if the V O is located at the apical site, these two Co sites have different ground states and magnetic moments. The spin densities are also observed to be modified by the exchange coupling between the Co cations and the location of V O . Some positive spin polarization is induced around the adjacent O ions.     

Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO2 dilute magnetic semiconductors

According to density functional theory （DFT） using the plane wave base and pseudo-potential, we investigate the effects of the specific location of oxygen vacancy （Vo） in a （Ti,Co）06 distorted octahedron on the spin density and magnetic properties of Co-doped rutile Ti02 dilute magnetic semiconductors. Our calculations suggest that the Vo location has a significant influence on the magnetic moment of individual Co cations. In the case where two Co atoms are separated far away from each other, when the Vo is located at the equatorial site of a Co-contained octahedron, the ground state of the two Co cations is d6（t3g↑, t23g ↓） without any magnetic moment. However, if the Vo is located at the apical site, these two Co sites have different ground states and magnetic moments. The spin densities are also observed to be modified by the exchange coupling between the Co cations and the location of Vo. Some positive spin polarization is induced around the adjacent O ions.     

Influence of the Jahn—Teller distortion on magnetic ordering in TbMn1-xFexO3

The Jahn-Teller distortion plays an important role in determining the exchange interaction in rare-earth manganites.In this work we study the influence of the Jahn-Teller distortion on the magnetic structures of TbMn1-xFexO3（x = 0,0.02,0.05,0.10,and 0.20） single crystals in the basal MnO2 plane.The decrease in the quadruple splitting with the increasing Fe doping indicates the reduction of the Jahn-Teller distortion,which makes the nearest neighboring（NN） FM interaction dominant over the next nearest neighbor（NNN） AFM interaction.This alteration is favorable for the development of A-type AFM ordering instead of the spiral magnetic ordering,which collapses when x ≥ 0.05.The analysis of dielectric data indicates that the ferroelectricity is arising from the peculiar spiral magnetic ordering.     

氧空位对Co掺杂TiO2稀磁半导体中杂质 分布和磁交换的影响

本文使用基于密度泛函理论的第一性原理方法研究了Co掺杂TiO₂稀磁半导体中氧空位对体系能量和磁性的影响. 通过对总能量的计算发现当引入氧空位后近邻杂质体系能量高于均匀掺杂体系, 同时氧空位易在Co近邻位置富集. 进而发现氧空位的存在及其占位可以影响Co离子间的磁交换, 近邻Co离子体系下氧空位的引入使Co离子间的铁磁耦合减弱; 非近邻Co离子体系下, 底面氧空位使Co离子间呈反铁磁耦合而顶点氧空位使Co离子间呈铁磁耦合. 总之, 氧空位的存在对Co掺杂TiO₂材料的能量及磁性都有较大影响.     

Influence of the Jahn-Teller distortion on magnetic ordering in TbMn_1-xFe_xO₃

The Jahn-Teller distortion plays an important role in determining the exchange interaction in rare-earth manganites.In this work we study the influence of the Jahn-Teller distortion on the magnetic structures of TbMn1-xFexO3(x = 0,0.02,0.05,0.10,and 0.20) single crystals in the basal MnO2 plane.The decrease in the quadruple splitting with the increasing Fe doping indicates the reduction of the Jahn-Teller distortion,which makes the nearest neighboring(NN) FM interaction dominant over the next nearest neighbor(NNN) AFM interaction.This alteration is favorable for the development of A-type AFM ordering instead of the spiral magnetic ordering,which collapses when x ≥ 0.05.The analysis of dielectric data indicates that the ferroelectricity is arising from the peculiar spiral magnetic ordering.     

Fe-doping induced Griffiths-like phase in La0.7Ba0.3CoO3

The effect of Fe-doping on the magnetic properties of the ABO3-type perovskite cobaltites La0.7Ba0.3Co1 yFeyO3 (0 ≤ y ≤ 0.80) is reported.With no apparent structural change in any doped sample,the Curie temperature (TC) and the magnetization (M) are greatly suppressed for y ≤ 0.30 samples,while a distinct increase in TC for the y = 0.40 sample is observed.With the further increase of Fe concentration,TC increases monotonically.Griffiths-like phases in 0.40 ≤ y ≤ 0.60 samples are confirmed.The formation of the Griffiths-like phase is ascribed to B-site disordering induced isolation of ferromagnetic (FM) clusters above TC.     

Electron spin resonance investigation of the substitution of Fe3^＋ for Ti4^＋ ions in rutile TiO2 single crystal

A Fe doped rutile TiO 2 single crystal is grown in an O 2 atmosphere by the floating zone technique.Electron spin resonance (ESR) spectra clearly demonstrate that Fe 3+ ions are substituted for the Ti 4+ ions in the rutile TiO 2 matrix.Magnetization measurements reveal that the Fe:TiO 2 crystal shows paramagnetic behaviour in a temperature range from 5 K to 350 K.The Fe 3+ ions possess weak magnetic anisotropy with an easy axis along the c axis.The annealed Fe:TiO 2 crystal shows spin-glass-like behaviours due to the aggregation of the ferromagnetic clusters.