第一性原理计算MgB2薄膜拉伸对超导电性的影响

应用全势线性响应线性糕模轨道方法计算MgB₂的电子能带结构、声子谱及电声子耦合常数,并讨论MgB₂的超导电性.通过比较MgB₂薄膜双轴拉伸前后超导电性的变化可以看出，随着a轴晶格常数增大和c轴晶格常数减小,声子谱中硼的E_2g声子频率显著下降，使得电声子耦合强度λ和声子对数平均频率ω_ln增强,提高了MgB₂薄 关键词： 超导电性 能带结构 声子频率 电声子耦合     

MgB2超导薄膜的变温拉曼光谱研究

MgB₂作为迄今为止超导转变温度最高的合金超导体,由于其具有结构简单、相干长度长、晶界间不存在弱连接、上临界场很高、电-声散射时间短等特点,MgB₂超导薄膜在电子学领域有着广阔的的应用前景。拉曼光谱是研究电-声子相互作用和超导能带的一种有效方法,且已广泛用于分析MgB₂材料的电子、声子特征以及超导体能带结构,研究表明,样品质量、晶粒尺寸以及测试条件对MgB₂拉曼峰的峰位和峰形影响很大,其中拉曼光谱随温度的变化也是一个研究重点,但目前关于MgB₂变温拉曼光谱的研究,测试的温度范围相对较小,局限在83 K到室温区域或是转变温度附近。研究了大范围温度区间内MgB₂薄膜的拉曼光谱变化,采用混合物理化学沉积法在(0001)SiC衬底上制备了MgB₂多晶薄膜,薄膜的晶粒尺寸约为300 nm,超导转变温度为39.3 K,对其在10～293 K之间的拉曼光谱进行了测试,测量的波数范围为20～1 200 cm-1。变温拉曼光谱的测试结果显示,在高频620 cm-1附近以及低频80和110 cm-1附近存在MgB₂的拉曼峰。经分析,低频区域出现的两个拉曼峰的频率与超导能隙宽度相对应,表明MgB₂的双能隙特性。考虑到MgB₂中四种声子模式的拉曼活性,高频620 cm-1附近的拉曼峰应是由E_2g振动模所贡献的,且随着测试温度的降低,该拉曼峰的峰位未发生明显的偏移,但半高宽显著变小,从293 K时的380.7 cm-1减小到10 K时的155 .7 cm-1,分析表明E_2g声子与电子系统的非线性耦合所引起的非简谐效应可能是拉曼峰半高宽线性变小的主要原因。     

β型烧绿石结构氧化物超导体$lt;i$gt;A$lt;/i$gt;Os$lt;sub$gt;2$lt;/sub$gt;O$lt;sub$gt;6$lt;/sub$gt;($lt;i$gt;A$lt;/i$gt;=K,Rb,Cs)电子能带结构的第一性原理计算

用全势线性缀加平面波方法计算β型烧绿石结构氧化物超导体AOs₂O₆ （A=K,Rb,Cs）的电子能带结构及态密度.计算发现电子自旋轨道耦合和在位库仑势U的作用增大了费米面处态密度值.通过计算还得到这三种化合物电子关联常数λ_c分别为1.55,1.12和0.73.由实验测量与能带计算得到的电子比热容系数的比值得到电子质量提高参数.通过分析这三种化合物电子质量提高参数,推算出它们的电声子耦合常数λ_ep分别为1.56,0.78和1.08.由此提出KOs₂O₆为强电子关联和强电声子耦合系统,而RbOs₂O₆和CsOs₂O₆的电子关联性与电声子耦合为中等. 关键词： β型烧绿石超导体 能带结构 电子关联 电声子耦合     

类MgB2硼化物晶体电子结构比较研究

应用准确的第一原理方法，对8种类MgB₂超导体结构的二硼化物进行了电子结构 比较研究，发现其中的超导体具有特殊的能带属性.对其在高压下态密度的变化情况做了对照. 关键词： 硼化物 态密度 能带 高压     

高温超导体MgB_2的电子结构研究

用第一性原理能带理论计算了高温超导体MgB-2的电子结构.计算得出的电子能带说明MgB-2是一种宽能带化合物,价带主要由Mg和B原子s和p的杂化形成.费米能级处的态密度N(EF)是0.72(states/eV).根据这些结果,初步推断出MgB-2的超导电性的微观机制不可能是电子-声子耦合的BCS模型,而是有待于探索的新机制.     

MgB2各向异性光学性质的第一性原理研究

使用密度泛函第一性原理研究了超导体MgB₂单晶各向异性的光学性质.在描述光学性质的基本理论和计算方法的基础上,计算了MgB₂的光电导谱、反射谱以及电子能量损失谱,并通过MgB₂的各个原子分解态密度图对所得到的反射谱和损失谱的各个谱峰做了详尽地分析.从光电导谱上来看,x方向与z方向有着很大差别,而在反射谱与电子能量损失谱中,x方向与z方向的特征峰位置都是相互符合的.从光导谱来看,沿 关键词： 超导体 电子结构 光学性质     

MgB2混合态热导率的反常增强

测量了MgB₂多晶样品的混合态热导率，磁场强度为0—7 T，温度范围为5—45 K .实验结果显示MgB₂热导率在低场下迅速上升，高场下趋于饱和，这与MgB₂的 二能隙电子结构有关.对实验结果的分析指出，低温强场下MgB₂多晶样品热导率的显著增强无法完全 用电子热导来解释，并对此进行了讨论. 关键词： 2')" href="#">MgB₂ 热导率 混合态     

YFe2B2电子结构的第一性原理计算

基于密度泛函理论,从头计算了具有ThCr₂Si₂型四方晶系的稀土金属化合物Yfe₂B₂体相的物理特性.能量计算结果表明Yfe₂B₂体相处于顺磁金属态;而能带结构、态密度、布居数以及差分电荷　分布的计算结果表明Y原子的5s,5p电子具有很强的局域性;Fe原子的3d电子和B的1s,2s和2p电子强烈耦合,使得最近邻Fe原子与B原子形成了Fe—B共价键;最近邻的两个Fe原子之间由于 关键词： 稀土金属化合物 第一性原理计算 能带结构 态密度     

新型超导体MgB2和MgCNi3热、电输运性质研究

报道了两种新型超导体MgB₂,MgCNi₃和氧化物高温超导体Bi_{2< /sub>Sr2Ca0.9Ce0.1Cu2O8+y 的热导率-温度关系和电阻率-温度关系.实验发现氧化物高温超导 体在进入超导态后热导有所上升，出现极大值后再下降，而MgB2和MgCNi3 则单调下降. 由Wiedemann-Fra 关键词： 热导率 超导体 2}')" href="#">MgB₂ 3')" href="#">MgCNi₃     

新型超导体MgB2的热电势和电阻率研究

测量了MgB₂的热电势和电阻率与温度的依赖关系.在100K—300K区间,热电势呈近似线性温度依赖关系,其斜率为正,表明载流子为空穴型且与能带贡献的图像相一致.与此对应,在此温区电阻率呈T²依赖关系.在100K以下,热电势和电阻率各自转变了其高温区的温度依赖关系.热电势在超导转变温度T_c(零电阻366K)到100K间有一宽峰,具有声子曳引峰的特征,表明电子-声子相互作用很强.估算了一些重要的参数,如带米能E_F、能带宽度 关键词： 新型超导体 热电势 电阻率     

第一原理研究Sn(O1-xNx)2材料的光电磁性质

基于第一原理的密度泛函理论, 以量子化学从头计算软件 为平台研究了Sn(O_1-xN_x)₂材料的光电磁性能, 分析了体系的态密度、 能带结构、 磁性、 介电虚部及折射率. 计算结果表明, N替代O后, 随着掺杂浓度的增加, 体系的带隙先减小后增大, 掺杂量为12.50%时带隙最窄. 由于N 2p轨道电子的贡献, 在0.55-1.05 eV范围内产生了浅受主能级, 价带和导带处的能级均出现了劈裂及轨道的重叠现象, Sn-O键的键强大于N-O键的键强. 从磁性来看, N原子决定了磁矩的大小. 从介电虚部可知, 掺杂后体系的光学吸收边增宽, 主跃迁峰发生红移, 反射率和介电谱相对应, 各峰值与电子的跃迁吸收有关.     

Ab initio studies on the electronic structure of CeSi5

We investigated the electronic properties of CeSi₅ by band structure calculation based on the density functional theory within LDA, LDA+U, and fully relativistic schemes. The calculated band structure scheme shows that the spin-orbit coupling splits the Ce 4f states into three manifolds. When the on-site Coulomb potential is added to the Ce-derived 4f orbitals, the degeneracy between the f orbitals would be lifted and they are split into lower Hubbard bands and upper Hubbard bands. It was found that quasiparticle mass enhancement inferred by comparing γ to the density of states (DOS) at the Fermi level indicates the effective mass of CeSi₅ is enhanced with the fully relativistic results.     

First principles study of the electronic and optical properties of SbTaO4

The electronic density of states (DOS), band structure and optical properties of orthorhombic SbTaO₄ are studied by first principles full potential-linearized augmented plane wave (FP-LAPW) method. The calculation is done in the framework of density functional theory with the exchange and correlation effects treated using generalized gradient approximation (GGA). We find an indirect band gap of 1.9 eV at the R→Γ symmetry direction of the Brillouin zone in SbTaO₄. It is observed that there is a strong hybridization between Ta-5d and O-2p electronic states which is responsible for the electronic properties of the system. Using the projected DOS and band structure we have analyzed the interband contribution to the optical properties of SbTaO₄. The real and imaginary parts of the dielectric function of SbTaO₄ are calculated, which correspond to electronic transitions from the valence band to the conduction band. The band gap obtained is in close agreement with the experimental data.     

Electron-phonon interaction in NbB2: a comparison with MgB2

We present a comparison of electron-phonon interaction in NbB₂ and MgB₂, calculated using full-potential, density-functional-based methods in P6/mmm crystal structure. Our results, described in terms of (i) electronic structure, (ii) phonon density of states F(ω), (iii) Eliashberg function α²F(ω), and (iv) the solutions of the isotropic Eliashberg gap equation, clearly show significant differences in the electron-phonon interaction in NbB₂ and MgB₂. We find that the average electron-phonon coupling constant λ is equal to 0.59 for MgB₂ and 0.43 for NbB₂, leading to superconducting transition temperatures T_c at around 22 K for MgB₂ and 3 K for NbB₂.     

AuB2 in comparison to superconducting MgB2-an ab initio study

The noble metal diboride AuB₂, a potential candidate for superconductor, is studied by an ab initio method in comparison to the superconducting MgB₂. The results, described in terms of equilibrium lattice constants, bulk modulus, pressure derivative of bulk modulus and their in- and out-of-plane linear values, volume coefficient of T_c, density of states, band structure, show some similarity as well as dissimilarity between the behaviour of the two compounds. The implications for the behaviour are discussed.     

Photoemission results of intermetallic superconductors: Nb3Al and MgB2

We study the superconducting electronic structures of Nb₃Al and MgB₂ using high-resolution spectroscopy. The obtained spectrum of Nb₃Al measured below T_c shows clear opening of the superconducting gap with a sharp pile up in the density of states and a shift of the leading edge. In addition, the spectrum shows a peak-dip-hump line shape expected from the strong-coupling theory. On the other hand, for MgB₂, the superconducting-state spectrum measured at 5.4 K shows a coherent peak with a shoulder structure, in sharp contrast to that expected from a single isotropic gap. The superconducting spectral shape of MgB₂ can be explained in terms of a multicomponent gap.     

利用电泳法在金属基底上制备MgB2超导厚膜

利用电泳技术在高熔点金属基底Ta，Mo和W上制备MgB₂超导厚膜.厚膜中的MgB2晶粒结合紧密，粒度小于1μm，呈随机取向生长.电阻测量表明沉积在Ta，Mo，W上的MgB₂厚膜的超导起始转变温度分别为36.5K，34.8K，33.4K，对应的转变宽度为0.3K，1.5K和2.0K.三种基底上制备的MgB₂厚膜的临界电流密度在不同温度下随外磁场的变化情况 基本相同，MgB₂/Mo厚膜的临界电流密 关键词： 2超导厚膜')" href="#">MgB₂超导厚膜 电泳 金属基底     

DFT study on electronic structure and optical properties of N-doped,S-doped,and N/S co-doped SrTiO3

The electronic structures and optical properties of N-doped, S-doped and N/S co-doped SrTiO₃ have been investigated on the basis of density functional theory (DFT) calculations. Through band structure calculation, the top of the valence band is made up of the O 2p states for the pure SrTiO₃. When N and S atoms were introduced into SrTiO₃ lattice at O site, the electronic structure analysis shows that the doping of N and S atoms could substantially lower the band gap of SrTiO₃ by the presence of an impurity state of N 2p on the upper edge of the valence band and S 2p states hybrid with O 2p states, respectively. When the N/S co-doped, the energy gap has further narrowing compared with only N or S doped SrTiO₃. The calculations of optical properties also indicate a high photo response for visible light for N/S co-doped SrTiO₃. Besides, we find a new impurity state which separates from the O 2p states could improve the photocatalytic efficiency and we also propose a model for light electron-hole transportation which can explain the experiment results well. All these conclusions are in agreement with the recent experimental results.     

First-principle study of electronic structure and stability of Sn0.5Sb0.5O2

A theoretical study on Sb-doped SnO₂ has been carried out by means of periodic density functional theory (DFT) at generalized gradient approximation (GGA) level. Stability and conductivity analyses were performed based on the formation energy and electronic structures. The results show that Sn_0.5Sb_0.5O₂ solid solution is stable because the formation energy of Sn_0.5Sb_0.5O₂ is −0.06 eV. The calculated energy band structure and density of states showed that the band gap of SnO₂ narrowed due to the presence of the Sb impurity energy levels in the bottom of the conduction band, namely there is Sb 5s distribution of electronic states from the Fermi level to the bottom of conduction band after the doping of antimony. The studies provide a theoretical basis to the development and application of Sn_1−xSb_xO₂ solid solution electrode.     

0.5NdAlO3-0.5CaTiO3电子结构及光学性质的第一性原理计算

采用基于第一性原理密度泛函理论的平面波赝势方法,对0.5NdAlO₃-0.5CaTiO₃晶体进行结构优化,并对其能带结构,态密度和光学性质进行了理论计算.结构优化后晶格参数与实验数据相符合,误差小于1%;能带计算结果表明0.5NdAlO₃-0.5CaTiO₃为间接带隙,带隙值为0.52eV;费米面附近的能带由Nd-4f,O-2p,Nd-4p,Al-3p,Ti-4d层的电子态密度确定.同时也计算了该结构的介电函数,反射率和复折射率等光学性质.