Al掺杂对正极材料LiNi0.33-xMn0.33Co0.33AlxO2结构和电化学性能的影响

以柠檬酸为螯合剂利用快速湿化学法合成了具有α-NaFeO₂型层状结构的LiNi_0.33-xMn_0.33Co_0.33Al_xO₂(x=0.00,0.01,0.02, 0.04)正极材料,并通过X-射线衍射、充放电测试、循环伏安和交流阻抗对材料的结构和电化学性能进行了系统研究。XRD结果表明此方法合成的材料具有很好的层状结构且阳离子的混排度随着Al³⁺含量的增加而下降。电化学测试表明,LiNi_0.31Mn_0.33Co_0.33Al_0.02O₂具有很好的电化学性能和和循环性能,1C放电倍率下首次放电比容量达到176.9 mAh·g^-1,且Al³⁺的掺杂能有效提高电荷在电极界面间转移并抑制了在高压循环过程中电荷转移阻抗的增加。     

Effect of C doping on the structural and electronic properties of LiFePO₄:A first-principles investigation

Using first-principles calculations within the generalized gradient approximation (GGA) +U framework, we investigate the effect of C doping on the structural and electronic properties of LiFePO 4 . The calculated formation energies indicate that C doped at O sites is energetically favoured, and that C dopants prefer to occupy O 3 sites. The band gap of the C doped material is much narrow than that of the undoped one, indicating better electro- conductive properties. To maintain charge balance, the valence of the Fe nearest to C appears as Fe 3+ , and it will be helpful to the hopping of electrons.     

MnBi磁性多层膜磁光科尔效应的数值模拟

基于各向异性的平面电磁波传输理论和4×4矩阵法，计算了MnBi，Mn_0.53Bi_0.47，Mn_0.52Bi_0.44Sb_0.04磁性多层膜系列的磁光科尔旋转角、椭圆率随波长、入射角、磁性层厚度变化曲线.计算结果表明，模拟的科尔旋转角、椭圆率随波长变化规律与实验结果吻合很好；在一定波长的垂直入射下，模拟的科尔旋转角、椭圆率随磁性层厚度变化曲线出现科尔谱极大；在磁性层厚度一定的情况下，当入射光以某一角度 关键词： 4×4矩阵法 磁性多层膜 磁光科尔谱 介电张量     

Enhanced Magnetoresistance of （La0.67Ca0.33MnO3） Composites Coated by Zn0.95Co0.05O

La0.7Ca0.3MnO3：xZn0.95Co0.05O （x=0.0,0.05, 0.1, 0.15mol） composites are prepared by a sol-gel process. X- ray diffraction and energy diffraction spectroscopy reveal that there is no evidence of a reaction between the La0.7 Ca0.3 MnO3 （LCMO） and Zn0.95Co0.05 O （ZCO）. Magnetization M, Curie temperature Tc and metal-insulator transition temperatures Tp are observed to decrease with increasing ZCO content. Compared with x = 0.0, a great enhancement in the magnetoresistance （MR） is observed at around Tc for x = 0.05, 0.10, 0.15. Based on the tunneling MR and percolation models, this great change of MR is well explained.     

铬掺杂氧化锌薄膜的超声喷雾法制备及其光学与磁学性质

用注射超声喷雾法将前驱体由针管直接送入超声喷头内,在石英基板上制备Zn_(1-x)Cr_xO(x=0.0,0.01,0.03,0.05)薄膜。采用X射线衍射仪、扫描电子显微镜、荧光光谱仪、紫外-可见分光光度计、振动样品磁强计(VSM)等对薄膜的结构、光学和磁学性质进行测量。实验结果表明,未掺杂的ZnO薄膜为六角纤锌矿结构,沿着c轴(002)择优取向,而Cr掺杂抑制了薄膜的c轴择优取向性;掺杂后的薄膜平均晶粒尺寸均增大,且当x=3%时,晶粒尺寸最大,达31.4nm。扫描电镜(SEM)下薄膜呈球形颗粒状,并且在x=5%下,薄膜出现了长条状的微观形貌。Cr掺杂使样品的光致发光谱(PL)发生了很大的变化:未掺杂的样品的PL谱在378nm处存在一个紫外发射峰,对应于550nm附近还存在一个由于缺陷态引起的绿光发射峰;掺Cr样品只有在350~550nm的很宽的范围内存在一个发射峰,对其进行高斯拟合后,发现掺Cr量为x=1%,3%,5%下样品均存在V_(Zn)(锌空位)、Zn_i(Zn间隙位)、V_(Zn)~-(带一个电子的锌空位)内部缺陷态,且当x=3%时,V_(Zn)最多。Cr的掺杂使得薄膜的带隙增大,并且x=3%时,禁带宽度最大,达到3.374eV。掺Cr的三个样品均具有室温铁磁性,且x=3%样品的磁化强度最大,其与V_(Zn)(锌空位)最大相对应,验证了Cr~(3+)和V_(Zn)的缺陷复合体是ZnO∶Cr样品具有稳定的铁磁有序的最有利条件的理论预测。     

Effect of hydrogenation time on magnetic and electrical properties of polycrystalline Si0.956Mn0.044:B thin films

This paper reports that polycrystalline Si 0.956 Mn 0.044 :B films have been prepared by cosputtering deposition followed by rapid thermal annealing for crystallization. The polycrystalline thin films were treated by hydrogen plasma excited with approach of radio-frequency plasma enhanced chemical vapour deposition for different time of 10 minutes, 15 minutes and 40 minutes. After hydrogenation, the structural properties of the films do not show any change, while both the saturation magnetization and the hole concentration in the films increase at first, then decrease with the increase of hydrogenation time. The obvious correlation between the magnetic properties and the transport properties of the polycrystalline Si 0.956 Mn 0.044 :B films suggests that a mechanism of hole-mediated ferromagnetism is believed to exist in Si-based diluted magnetic semiconductors.     

Numerical calculation of Kerr spectra for Co/Pt magnetic multilayered films

The Kerr spectra as function of wavelength, incident angle and layer number are calculated with 4×4 matrix method. It is found that the calculated results are in good agreement with experimental ones for [Co (0.3 nm)/Pt (0.4 nm)]×43/glass (1.21 mm) and [Co (0.4 nm)/Pt (1.1 nm)]×53/glass (1 mm). In addition, for [Co (0.3 nm)/Pt (0.4 nm)]×43/glass (1.21 mm), it shows a maximum Kerr rotation at N = 10. For [Co (0.4 nm)/Pt (1.1 nm)]×53/glass (1 mm), the calculated Kerr rotation as a function of incident angle reveals maximum when the incident angle is 89°.     

Photoluminescence of ZnO and Mn-Doped ZnO Polycrystalline Films Prepared by Plasma Enhanced Chemical Vapour Deposition

ZnO and Mn-doped ZnO polycrystalline films are prepared by plasma enhanced chemical vapour deposition at low temperature （220℃）, and room-temperature photoluminescence of the films is systematically investigated. Analysis from x-ray diffraction reveals that a11 the prepared films exhibit the wurtzite structure of ZnO, and Mndoping does not induce the second phase in the films. X-ray photoelectron spectroscopy confirms the existence of Mn^2＋ ions in the films rather than metalic Mn or Mn^4＋ ions. The emission efficiency of the ZnO film is found to be dependent strongly on the post-treatment and to degrade with increasing temperature either in air or in nitrogen ambient. However, the enhancement of near band edge （NBE） emission is observed after hydrogenation in ammonia plasma, companied with more defect-related emission. Furthermore, the position of NBE shifts towards to high-energy legion with increasing Mn-doped concentration due to Mn incorporation into ZnO lattice.     

Effect of C doping on the structural and electronic properties of LiFePO4: A first-principles investigation

Using first-principles calculations within the generalized gradient approximation （GGA） ＋U framework, we inves- tigate the effect of C doping on the structural and electronic properties of LiFePO4. The calculated formation energies indicate that C doped at O sites is energetically favoured, and that C dopants prefer to occupy 03 sites. The band gap of the C doped material is much narrow than that of the undoped one, indicating better electro- conductive properties. To maintain charge balance, the valence of the Fe nearest to C appears as Fe3＋, and it will be helpful to the hopping of electrons.     

Zn_(0.97)Cr_(0.03)O的PLD制备及其铁磁性

采用脉冲激光沉积(PLD)的方法在石英基片上制备了不同氧分压(0,0.05,0.15和0.20 Pa)下Zn0.97Cr0.03O薄膜,并测量了它们的磁性、XRD谱、PL谱及XPS谱等.实验结果表明,所有的样品都具有良好的结晶性,且都沿c轴高度取向;磁测量结果表明,四个样品都具有铁磁性,且在氧压为0.15 Pa下沉积的薄膜磁性最强;四个样品都存在VZn,Oi,Zni,VZn,VO缺陷,尤其是VZn对应共振峰面积占所有缺陷总面积的百分比和样品的饱和磁化强度具有相同的变化趋势,表明Zn0.97Cr0.03O磁性与锌空位密切相关;四个样品中都存在Cr3+离子,且在0.15 Pa时Cr3+的含量最多.上述实验结果表明,Cr3+和VZn的缺陷复合体是ZnO:Cr样品具有稳定的铁磁有序的最有利条件,它证实了早先的基于第一性原理的计算结果.