共查询到20条相似文献,搜索用时 140 毫秒
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本文使用准确的第一原理方法,对超导体YB6和LaB6进行了电子结构比较研究,为进一步的实验研究提供理论参考. 相似文献
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本文使用准确的第一原理方法,对超导体YB6和LaB6进行了电子结构比较研究,为进一步的实验研究提供理论参考. 相似文献
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在扩展的London-Eyring-Polanyi-Sato(LEPS)势能面上,利用准经典轨线法研究了碰撞能为Ecol=6.0kcal/mol时C1与C3D6H2和C3H6D2反应.在质心系中计算了极化微分反应截(2π/σ)(dσ00/dωt)、两矢量相关的P(θr)分布、三矢量相关的极角分布P(Ф)以及用θr和Фr表示的产物转动角动量的空间分布,计算结果与有关实验及理论结果符合得很好.通过对比研究C1与C3D6H2、C3H6功和C3H8在不同碳位上的反应,发现质量因子在此类反应中起着重要的作用. 相似文献
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采用交换相互作用的分子场理论模型对金属间化合物HoMn6Sn6的自旋重取向相变进行了研究. 从理论上计算了HoMn6Sn6的易磁化方向以及Ho和Mn离子磁矩与c轴夹角随温度的变化. 基于单离子模型计算了Ho离子的一阶和二阶磁晶各向异性常数K1R和K2R随温度的变化. 研究表明,为了很好描述该化合物的自旋重取向相变,必须考虑Ho离子的四阶晶场项及相应的二阶磁晶各向异性常数K2R,K2R与K1R和Mn离子磁晶各向异性常数K1t之间的相互竞争是导致HoMn6Sn6自旋重取向相变的重要因素.
关键词:
稀土-过渡族金属间化合物
自旋重取向
磁晶各向异性 相似文献
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Hg原子6^3P1→6^1So态253.652nm紫外辐射是系际交叉路迁最著名的一例,可归因于其单重态6^1P1与三重态6^3P1的组合混合。计算结果表明,对于Hg原子6s6p组态,LS耦合方式仍是其较好描述。 相似文献
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分析了C6 H6 分子振动能谱的涨落统计特征 .研究结果显示 ,C6 H6 分子振动能谱的涨落统计特征属于低Poisson型 ,即谱刚度值大于Poisson型与Wigner型 ,而能谱分维函数值则小于Poisson型与Wigner型 ,这是一种与通常的Poisson型、Wigner型完全不同的类型 ,该特性在一定程度上反映了C6 H6 分子结构的特殊性 . 相似文献
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将香豆素102(C102)和若丹明6G(RH6G)按一定的比例混合在乙醇溶液中,结果发现其荧光光谱出现了双峰结构,并研究了浓度对荧光光谱的影响。再将C102和RH6G镶嵌在一定条件下制备的多孔铝中,研究了不同浓度对多孔铝发光光谱的影响。实验表明C102:RH6G多孔铝复合体系有可能是展宽固体可调谐激光器调谐范围的一种新途径。 相似文献
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用差热分析、X射线物相分析和点阵常数的精确测定,研究了Ba_2CaWO_6-Sr_2CaWO_6赝二元系的相平衡和相变。发现在高温(860℃以上)时,形成连续固溶体。在室温时,在富Ba_2CaWO_6一侧,形成以Ba_2CaWO_6为基的固溶体;在富Sr_2CaWO_6一侧,形成以Sr_2CaWO_6为基的固溶体,相变点在成分为Ba_2CaWO:Sr_2CaWO_6=25:75(克分子比)处。 同时研究了作为高压钠灯灯丝涂层材料的Ba_xSr_(2-x)CaWO_6的几个重要性质:电子发射和多次启动时的灯压升高等。发现成分为BaSrCaWO_6时,性质最好。 相似文献
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利用密度泛函理论(DFT)的B3LYP方法,采用全电子基组6-311+G(d)研究了CuSi6团簇的几何构型和电子结构性质,计算表明CuSi6团簇存在多个能量相近的稳定异构体,且结构中存在多个Cu-Si键,多个低能异构体共存解释了实验中观察到的CuSi6团簇较强的现象。对于CuSi6团簇,计算得到的三个最稳定异构体的垂直电离能,电子亲和能和HOMO-LUMO能隙均相对较大,也表明这三个异构体较为稳定。 相似文献
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采用从头算HONDO8.1程序分别选用STO-3G、6-31G、6-21G在HF水平上计算了三乙基铝的电子结构,用半经验分子轨道法MOPAC6计算了三乙基铝的生成热等热力学性质 相似文献
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M. Biasini H. Harima H. M. Fretwell M. A. Alam S. B. Dugdale R. N. West Y. Onuki 《Il Nuovo Cimento D》1995,17(5):449-458
Summary The results of a prelimianry study of the electronic structure of the heavy-fermion system CeCu6 via the two-dimensional angular correlation of electron-positron annihilation radiation (2D ACAR) technique were compared
with those obtained for the isostructural reference non-f-electron material LaCu6. The spectra relating to the 2 compounds displayed extremely similar anisotropic structures, with features related to the
symmetry of the Brillouin zone. At present, these structures cannot however be attributed to Fermi-surface or positron wave
function effects or to anisotropies of some full valence band. In the case of LaCu6, data processing prior to the LCW procedure via new filtering techniques revealed a reasonably good agreement between the
LCW data and LAPW Fermi-surface calculations while in the case of CeCu6 it appeared difficult to relate the results, still of controversial interpretation, to any theoretical model. 相似文献
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EISAKU MIYOSHI NORIFUMI YAMAMOTO MASAHIRO SEKIYA KIYOSHI TANAKA 《Molecular physics》2013,111(1-2):227-232
To elucidate the relative stability of various structures of the benzene dimer cation radical, (C6H6)+ 2 in its ground and low-lying excited states, ab initio complete active space self-consistent field (CASSCF), multi-reference singly and doubly excited configuration interaction (MRSDCI), and multi-reference coupled pair approximation (MRCPA) calculations were performed. Full optimization was performed at the CASSCF level for various structures of the dimer cation, followed by MRSDCI and MRCPA calculations. It was found that the global minimum of the cation is at a slipped C2h sandwich structure but there are some other sandwich structures with almost the same stability, being within about kcal mol?1. T-shape structures are less stable than the sandwich structures, by more than 5 kcal mol?1 by MRCPA calculations. Low lying electronic excited states in various structures are also discussed. 相似文献
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We investigate magnetic ordering and electronic structures of Cr_2MoO_6under hydrostatic pressure. To overcome the band gap problem, the modified Becke and Johnson exchange potential is used to investigate the electronic structures of Cr_2MoO_6. The insulating nature at the experimental crystal structure is produced, with a band gap of 1.04 eV, and the magnetic moment of the Cr atom is 2.50 μB, compared to an experimental value of about 2.47 μB. The calculated results show that an antiferromagnetic inter-bilayer coupling–ferromagnetic intra-bilayer coupling to a ferromagnetic inter-bilayer coupling–antiferromagnetic intra-bilayer coupling phase transition is produced with the pressure increasing. The magnetic phase transition is simultaneously accompanied by a semiconductor–metal phase transition. The magnetic phase transition can be explained by the Mo–O hybridization strength, and ferromagnetic coupling between two Cr atoms can be understood by empty Mo-d bands perturbing the nearest O-p orbital. 相似文献
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用非相对论、标量相对论和二分量相对论三种不同的密度泛函方法对UF_6分子的电子结构进行了量子化学计算,并利用编写的程序计算出了三种方法下各个价轨道的电子动量谱,比较了三种方法计算的价轨道能级及动量分布的差异.结果表明,相对论效应不仅使UF_6的能级劈裂和移动,而且对部分价轨道电子动量分布有显著的影响. 相似文献
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Using first-principle calculations, mechanical properties, electronic structure, and Raman spectra of LiB6Si structure were investigated. The band structures calculated by GGA-PBE and HSE06 methods reveal that LiB6Si is an indirect band gap semiconductor. The band gap estimated by HSE06 method is about 2.24 eV, which is in good agreement with that of experimental value 2.27 eV. The calculated tensile stress-strain curves of LiB6Si reveal that [010] direction is the cleavage direction under tensile strains. The calculated Raman spectra of LiB6Si are also in good agreement with that of measured. The position of the band gap may provide a basis for further photocatalysis research on LiB6Si. 相似文献