GEOMETRIC AND ELECTRONIC STRUCTURES OF Ti8C12 CLUSTER

The electronic structure of Ti₈C₁₂ clusters with three possible geometric structures suggested in the literature is studied using the discrete-variational local-density-functional method. The results show that the ground states of the clusters are all degenerate, which means further Jahn-Teller distortions for the geometric structures of clusters. The results also indicate that the distorted dodecahedral Ti₈C₁₂ cluster, which is proposed by Guo et al. and optimized by the first principle calculations, is the most stable one among the clusters we considered and its electronic structure can explain the experimental observations. In this cluster, there is a strong pd bonding between Ti and C atoms, and the density of states at the Fermi energy is high.     

Hf8C12金属碳多面体电子结构的从头计算研究

用赝势从头计算方法研究Hf₈C₁₂多面体．先对T和Td分子构型作几何优化，发现Td对称构型比T构型稳定．利用非限制的Hartre Fock方法及自然键轨道分析研究Td构型的Hf₈C₁₂基团，结果表明：Hf₈C₁₂存在三种自旋不同的基态，这种基态的多样性与成键机制、电子组态和电子能谱分布密切相关．其中S=0时，Hf₈C₁₂主要是由外四面体Hf原子与类乙烯C₂单元形成极性共价键构成．S=1时，6个类乙炔C₂单元吸附在Hf₈金属框架．S=2时，部分C₂中的ｐπ键断裂与Hf原子形成ｄ←ｐπ键．进一步分析发现，Td对称性的结构模型为(Hf₈)^+4.5(C^-0.75₂)₆，在高自旋态下具有铁磁性，电子能级分布及其能隙随自旋态而变化． 关键词：     

ELECTRONIC STRUCTURES AND GEOMETRY OF THE Al12Si CLUSTER SOLID

The electronic structures and geometry of a solid assembled out of cubic close packing of Al₁₂Si clusters have been studied with an ab initio pseudopotential method and within the local density functional theory. Both the lattice constant of the solid formed and the atomic geometry of the clusters in it have been optimized through the ab initio method without adjustable variables. Our results show that the crystal composed of Al₁₂Si clusters is a metal rather than a semiconductor. Interactions between Al₁₂Si clusters in the solid are strong and the clusters are no longer inert under crystal field.     

多晶样品SmxC60的电子输运性质研究

通过电阻和磁阻的测量，研究了多晶样品Sm_xC₆₀的电子输运性质．实验发现：Sm_xC₆₀的输运机制随ｘ的不同而发生变化．SmC₆₀的电阻率 温度关系可用涨落导致的隧道穿透模型解释，而Sm_2.75C₆₀的输运性质则可由弱局域化和电子-电子相互作用解释．Sm_2.75C₆₀的磁阻数据能用弱局域化和电子-电子相互作用模型很好地拟合，而SmC₆₀的磁阻数据则不能． 关键词：     

含杂六角密积结构原子簇Al12M的电子结构

本文用多重散射波(Xα-SW)法对含3d族过渡金属杂质的六角密积(hcp)结构原子簇Al₁₂M(M为Cr,Mn,Fe,Co和Ni)的电子结构作自洽计算。结果表明,杂质的存在对体系的费密能级附近的电子态有重要的影响。体系的一些重要性质,如电离势并非随杂质原子序的变化作单调变化。 关键词：     

A DISCRETE VARIATIONAL METHOD STUDY ON THE ELECTRONIC STRUCTURES OF CaMnO3 AND LaMnO3

The electronic structures of the perovskite oxides, LaMnO₃ and CaMnO₃, with various magnetic structures are studied using the first-principles discrete variational (DV) cluster method based on ab initio local-spin-density approximation (LSDA). The ground states of different magnetic phases (including ferromagnetic (FM), A-type antiferromagnetic (A-AFM), and G-type antiferromagnetic (G-AFM)) have been described in this work. The cubic CaMnO₃ with observed G-AFM magnetic order is found to have a 0.1 eV calculated gap. Both FM CaMnO₃ and LaMnO₃ have "half-metallic" character, which is in agreement with other works. LaMnO₃ with both A-type and G-type antiferromagnetic order have metallic band structures. Part of Jahn-Teller (JT) distortion (Q₂ type) has been taken into consideration for A-AFM LaMnO₃. Under Q₂ type JT distortion, the occupied and unoccupied states of O 2p and Mn 3d states move farther away from the Fermi energy. It is also found that the distortion can further stabilize the structure. The density of states and the binding energy of the distorted A-AFM LaMnO₃ are given in this paper.     

Si3N4Si量子点电子结构的理论研究

采用经表面优化的对称球形团簇作Ｓｉ₃Ｎ₄，Ｓｉ晶态量子点的模型，利用紧束缚近似和ｒｅｃｕｒｓｉｏｎ方法研究了它们的电子结构，给出了导带底和价带顶位置随量子点尺寸的变化。得到了３２８原子Ｓｉ₃Ｎ₄量子点、３２３原子Ｓｉ量子点的中心原子局域态密度及平均态密度，并讨论了态密度和光谱结构的关系，中心原子局域态密度能较好地描述量子点的光谱，这一点得到了实验结果的证实。 关键词：     

Co3Ti和CoTi的电子结构及结合能

利用紧束缚线性ｍｕｆｉｎ-ｔｉｎ轨道（ＴＢ-ＬＭＴＯ）方法，计算了金属间化合物Ｃｏ₃Ｔｉ和ＣｏＴｉ的电子结构．得到了它们的晶格常量与体弹性模量以及结合能．所得结果与实验及其它理论的结果符合得较好． 关键词：     

ScH2及HfH2的电子结构

用自洽LMTO-ASA方法研究了ScH₂及HfH₂的电子结构,毋需在面心晶格的八面体中心位置上加入一个额外的球作为muffin-tin势的修正,关于ScH₂本结果与Peterman及Harmon的计算结果及光电子谱结果十分一致;除去₂¹的位置处在Fermi能级之下,因而在ScH₂中H也可能占据八面体位置。HfH₂状态密度的大致轮廓定性上与光电子谱结果是符合的。H原子带有1.2—1.3个电子电荷。 关键词：     

Na3的电子结构与构形

应用离散变分方法，计算了Na₃的基态势能面，并由此得到平衡构形参数、振动频率、Jahn-Teler稳定能、Jahn-Teler局域能等，所得结果与实验符合得较好 关键词：     

原子团Fe4B的电子结构

利用多重散射X_α自洽场法,对取为四面体的原子团Fe₄B的电子结构进行计算,分析、对比原子团Fe₄与Fe₄B的能级分布、轨道等高线图和态密度的分布,讨论B原子加入对原子团Fe₄B的电子结构的影响,并结合讨论了非晶态Fe₈₀B₂₀等合金的一些性质。 关键词：     

First-principles studies on Ti3Si0.5Ge0.5C2 under pressure

The structural, electronic and elastic properties of Ti₃Si_0.5Ge_0.5C₂ have been investigated by using the pseudopotential plane-wave method within the density-functional theory. Our calculated equation of state (EOS) is consistent with the experimental results. The density of states (DOS) indicates that Ti₃Si_xGe_1−xC₂ (x=0, 0.5, 1.0) are metallic, and these compounds have nearly the same electrical conductivity. The elastic constants for Ti₃Si_0.5Ge_0.5C₂ are obtained at zero pressure, which is compared to Ti₃SiC₂ and Ti₃GeC₂. We can conclude that Ti₃Si_0.5Ge_0.5C₂ is brittle in nature by analyzing the ratio between bulk and shear moduli. There appears to be little effect on the electronic and elastic properties with the Ge substitution to Si atoms in Ti₃SiC₂.     

PbWO4电子结构的密度泛函计算

采用基于密度泛函理论的相对论性离散变分和嵌入团簇方法模拟计算了PbWO₄晶体的本征能级结构.发现价带主要由O2p轨道组成,含有部分W5d轨道;导带主要由W5d和O2p的轨道组成.发现导带底由Pb6p_1/2的狭窄能级占有.禁带宽度和价带宽度分别约为4.8和4eV.计算结果很好地解释了实验得到的反射谱,并从理论上分析了PbWO₄晶体蓝光的发光模型. 关键词： 密度泛函 电子结构 4')" href="#">PbWO₄     

用LMTO方法研究ThMn12型硬磁材料NdFe10Mo2的电子结构与磁性

简要介绍了线性Muffin-tin轨道(LMTO)方法,并对NdFe₁₀Mo₂以及掺N原子后材料的电子结构作了计算,从而得到态密度的变化,求出了对应的磁矩;分析了掺N原子后磁矩变化的机理;并将其结果与M?ssbauer谱的数据作了比较;指出了填隙N原子后,8j位磁矩有最小值.     

Electronic structure and the infrared absorption and Raman spectra of the semiconductor clusters C24, B12N12, Si12C12, Zn12O12, and Ga12N12

The optimized configurations, electronic structures, charge transfers, band gaps, total energies, cohesive energies, electron density maps, infrared absorption spectra, Raman spectra, and relevant modes of natural acoustic vibrations for the semiconductor clusters C₂₄, B₁₂N₁₂, Si₁₂C₁₂, Zn₁₂O₁₂, and Ga₁₂N₁₂ are calculated using the ab initio Hartree-Fock method in the 6–31G basis set. Original Russian Text ? V.V. Pokropivny, L.I. Ovsyannikova, 2007, published in Fizika Tverdogo Tela, 2007, Vol. 49, No. 3, pp. 535–542.     

非晶态TbFe2薄膜的磁性和电性

本文研究了TbFe₂非晶态薄膜的磁性和电性,测量了M_s(T)(77—800K),ρ(T)(4.2—400K)和穆斯堡尔谱(18K,400K),得到居里温度T_c～400K,电阻极小值温度T_min～360K,在T<360K范围内观察到温度系数为负的类Kondo效应,用Hesse和Window两种不同方法解出了室温穆斯堡尔谱的超精细场,得到了H=210kOe和H=25kOe两种分布,其中前一组给出了铁磁性,后一组可能与类Ko 关键词：     

NiSi2化合物的电子结构

采用自洽LMTO方法,计算了NiSi₂化合物的电子结构。所得结果与ARUPS光电子谱结果以及LAPW等计算结果符合得相当好。在NiSi₂化合物中Ni3p芯能级移动是与镍原子的电子组态变化有关;镍的3d电子减少导致对镍的3p电子屏蔽作用减弱。计算结果表明离子性对化学键贡献很小。 关键词：     

Nonadiabatic superconductivity in K3C60 and Rb3C60

We discuss the validity of Migdal–Eliashberg theory applied to the superconductor fullerides K₃C₆₀ and Rb₃C₆₀. Recently, the relevant superconductor properties have been measured, like the isotope coefficient, the energy gap and critical temperatures for these compounds and compared with their optical properties. They all present a very disperse band of phonon frequencies, running from very small to very large energies, the latter being close to the Fermi edge. Therefore, these materials exceed the limit of validity of the adiabatic Migdal theorem, measured with a nonadiabatic parameter m=w₀/E_F, where w₀ is a characteristic phonon frequency and E_F=250 meV, the Fermi level. We examine previous theories incorporating vertex corrections into the Eliashberg equations to deal with such a situation. We compare these approaches by calculating the critical temperatures using a multimodal Eliashberg spectral function ²F(w) to study the contribution of the various phononic modes. We arrive at the conclusion that the optical modes, not the intramolecular ones, are among those which maximize T_c independently of including vertex corrections or not. This result goes in the direction to understand why doped fullerides A₃C₆₀ are superconductors.     

Structural, elastic, and electronic properties of icosahedral boron subcarbides (B12C3, B13C2), subnitride B12N2, and suboxide B12O2 from data of SCC-DFTB calculations

The structural, elastic, and electronic properties of a series of icosahedral phases, such as boron subcarbides B₁₂C₃ and B₁₃C₂, subnitride B₁₂N₂, and suboxide B₁₂O₂, have been studied in the framework of the SCC-DFTB method. It has been found that the B₁₂C₂ and B₁₃C₂ phases manifest metal-like properties, while B₁₂C₃ and B₁₂O₂ are semiconductors. The estimates have shown that the insertion of 2p atoms (C, N, or O) into intericosahedral pores of elemental boron can cause both a decrease in its elastic modulus (an increase in the compressibility of B₁₂N₂) and a sharp increase in the modulus B (in subcarbides B₁₂C₃ and B₁₂BCC). On the other hand, the insertion of 2p atoms into α-B₁₂ will favor an increase in its hardness (suboxide B₁₂O₂ will have a maximum hardness).