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In this paper, the structure of cubic CaTiO3 (001) surfaces with CaO and TiO2 terminations has been studied from density functional calculations. It has been found that the Ca atom has the largest relaxation for both kinds of terminations, and the rumpling of the CaO-terminated surface is much larger than that of TiO2-terminated surface. Also we have found that the metal atom relaxes much more prominently than the O atom does in each layer. The CaO-terminated surface is slightly more energetically favourahle than the TiO2-terminated surface from the analysis of the calculated surface energy. 相似文献
3.
Ruili?ZhangEmail author Jianming?Dai Wenhai?Song Yongqing?Ma Jie?Yang Yuping?Sun 《中国科学G辑(英文版)》2004,47(1):113-120
It is helpful to study the photo-induced effect in the perovskite manganites not only for elucidating the mechanism of colossal
magnetoresistance (CMR) effect but also for potential applications in technology. The laser-induced effect in the Co doping
layered perovskite manganites La1.2Sr1.8Mn1.8Co0.2O7, is studied in this paper and the obtained results are also compared with that gained in the Nd-doping manganites with cubic
perovskite structure. 相似文献
4.
通过溶胶-凝胶法制备了La2/3Sr1/3MnO3+xWO3(x=0~25%)系列多晶陶瓷样品.结果表明。随着WO3掺杂量的增加,样品的电阻率增大,金属-绝缘体相变温度(Tp)值下降.在1.4T磁场下,当0≤x≤12.5%时,样品的室温磁电阻值从5%增大到15%,提高了200%.当12.5%〈x≤25%时,室温磁电阻值从15%降低到0.这对磁电阻材料在室温下的应用提供实验依据. 相似文献
5.
Kebin Zhou Hongde Chen Qun Tian Dixin Shen Xiaobai Xu 《Reaction Kinetics and Catalysis Letters》2002,77(1):65-72
Pd/LaFe0.8Co0.2O3 was found to be more active than the Pd/Al2O3 catalyst in propane oxidation. Activity and the oxidation state of palladium were strongly affected by the redox ratio (S) of reactants. Higher propane conversion could be obtained under rich conditions at higher temperatures, contributing to steam reforming. The presence of excess steam would bring about inhibition and oscillation. 相似文献
6.
The effect of Ni substitution for Mn on magnetic and transport properties has been investigated for layered manganese oxides LaSr2Mn2-xNixO7. Nickel doping hampered the canted antiferromagnetic (AFM) exchange at low temperature and their Neel temperature (TN) decreased from 138 K (x=0) to 102 K (x=0.3). Meanwhile, spin glass, charge ordering and metal-insulator transition are suppressed by Ni addition. The resistivity increases obviously with increasing x due to double exchange interaction channel broken by Ni2+ addition. The resistivity of all samples in low temperature range fits to the Mott′s variable rang hopping (VRH) model, while it fits to nearest neighbor hopping of small polarons model in high temperature range. 相似文献
7.
用分子动力学模拟方法 (MD)研究了 3 0 0K时钙钛矿型CaSiO3 ,从高压到负压的解压缩过程 .MD模拟获得的P V关系与实验数据相近 ,与已报道的MD模拟数据基本一致 ,所得体积模量也在实验数据分布范围内 .减压缩和重压缩的MD模拟数据与实验结果相似 .钙钛矿型CaSiO3 解压缩成非晶态时 ,存在两个结构破坏阶段 :破坏硅氧八面体和破坏钙氧二十面体 .当钙氧二十面体被破坏后 ,重压缩不能得到钙钛矿型结构 .只要钙氧二十面体未被破坏 ,重压缩可恢复钙钛矿型结构 .本研究得到的结果尚未见相关报道 .由MD模拟数据计算了CaSiO3 系统的红外光谱 ,分析这些数据可知钙钛矿型CaSiO3 解压缩非晶化是一个二阶软模相变 .研究表明钙钛矿型CaSiO3 结构存在一个等容的亚稳极限 ,其解压缩非晶化是一个受动力学控制的亚稳状态 . 相似文献
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Crystals of Ba5Fe5−xPtxClO13 and Ba5Co5−yPtyClO13 were prepared for x=1.31, 1.51, 1.57, 1.59 and y=0, 0.97 and 1.08 in a BaCl2 flux and investigated by X-ray diffraction methods. These compounds adopt a 10H perovskite structure built from the stacking of BaO3 and BaOCl layers in the sequence (BaO3)4(BaOCl) with space group P63/mmc. The cation sites within the trimeric unit of face-sharing octahedra are occupied by Co or Fe and Pt ions, while the tetrahedral sites formed between BaO3 and BaOCl layers are only occupied by Fe or Co. Moreover, oxygen stoichiometry indicates an average oxidation state for Co and Fe higher than +III, indicating the stabilization of Co4+ and Fe4+. 相似文献
10.
在固定床反应器上,评价了不同温度下钙钛矿型复合氧化物SrTiO3和CaTiO3的组成变化对甲烷氧化偶联反应的影响.同时,利用XPS和CO2-TPD对催化剂的结构及其氧物种的反应特性进行了表征.结果表明:SrTiO3和少量Ca掺杂的CaxSrl-xTiO3有利于在较低温度(923K)下催化反应的活性和选择性,而CaTiO3体系则在高温(1073K)下表现出较好的活性和选择性.钙钛矿型复合氧化物SrTiO3和CaTiO3组成变化对不同温度下反应活性的影响与CO2-TPD的脱附谱图有很好的平行关系. 相似文献