Superconducting properties of the atomically disordered MgB2 compound

The effect of disorder induced by neutron irradiation in a nuclear reactor (thermal neutron fluence 1×10¹⁹cm^?2) on the superconducting transition temperature T _c and the upper critical field H _c2 of polycrystalline MgB₂ samples was investigated. Despite the appreciable radiation-induced distortions (more than ten displacements per atom), the initial crystal structure (C32) was retained. The temperature T _c decreased from 38 to 5 K upon irradiation and was practically completely restored after the subsequent annealing at a temperature of 70°C. A weak change in the dH _c2/dT derivative upon irradiation is explained by the fact that the irradiated samples are described by the “pure” limit of the theory of disordered superconductors. The suppression of T _c upon disordering may be due to the isotropization of the originally anisotropic (or multicomponent) superconducting gap or to a decrease in the density of electronic states at the Fermi level.     

Superconducting properties of barium in three phases under high pressure from first principles

Electron-phonon coupling (EPC) in the three high-pressure phases of Ba is investigated using a pseudopotential plane-wave method based on density functional perturbation theory. The calculated values of superconducting critical temperature T c of Ba-I and Ba-II under pressure are consistent well with the trends observed experimentally. Moreover, Ba-V is found to be superconducting with a maximum T c exceeding 7.8 K at 45 GPa. With the increase of pressure, the values of T c increase in Ba I and Ba-II but the value of T c decreases in Ba-V. For Ba-I at pressures below 2 GPa, the increases of logarithmic average frequency ω log and electron-phonon coupling parameters λ both contribute to the enhancement of T c . For all the three phases at pressures above 2 GPa, T c is found to be primarily determined by λ . Further investigation reveals that for all the three phases, the change in λ with pressure can be explained mainly by change in the phonon frequency. Thus for Ba-II and Ba-V, although they exhibit completely different superconducting behaviors, their superconductivities have the same origin; the pressure dependence of T c is determined finally by the pressure dependence of phonon frequency.     

Superconducting MgB2 films on MgO substrates

We report the preparation of homogeneous, polycrystalline MgB₂ films on single-crystalline MgO substrates by screen printing and airbrush methods. The superconducting material was obtained by the reaction of Mg vapor with boron precursor layers in special steel casings under argon/hydrogen atmosphere at 800 °C and ambient pressure. After polishing of the surface, films with a thickness of about 2 m were obtained. Electrolytic polishing improved the surface smoothness of the samples. Transition temperatures of about 33 K were measured with irreversibility fields of up to 6 T at 20 K. Transport critical current densities of 2×10⁹ Am^-2 were obtained at 4.2 K in self-field for a MgB₂ film on single-crystalline MgO. PACS 74.72.Yg; 74.76.Db; 74.60.Jg     

AlB2 and MgB2: a comparative study of their electronic,phonon and superconductivity properties via first principles

ABSTRACT

Recently, the AlB₂-type compounds (such as AlB₂ and MgB₂) which exhibit Dirac Nodal Line (DNLs) semimetal on their electronic band structure and Phononic Weyl Nodal Straight Lines (PTWNLs) on their phonon spectrum, have received wide attentions on their novel properties. Up to date, no comparative studies have been investigated on their electronic structures, phonon spectrum, and electron phonon coupling (EPC) under the conditions of carrier doping and strain engineering. Here, we systemically investigate their above properties under carrier doping and strain engineering by first-principles calculations. The results show that the superconducting transition temperature T _c can be enhanced by electron doping and tensile strain. For AlB₂, the tensile strain of 6% can enhance T _c to 10.25?K and with the doping concentrate of 0.1 e^- per cell can enhance T _c reach to 9.89?K. Moreover, the physical quantities related to superconductivity of AlB₂ are more affected by carrier doping than MgB₂. Our results provide a theoretical reference to explore the correlation between electronic and phonon topological properties in AlB₂-type materials.     

Superconducting MgB2 films obtained by magnetron sputtering

Superconducting MgB₂ films with a superconducting transition temperature of 24 K were obtained by magnetron sputtering. The high homogeneity of the films was demonstrated by the magneto-optical imaging of the magnetic flux penetration.     

高压下 MgB2 超导的涡旋动力学研究*

我们首次通过磁弛豫的方法系统研究了高压下 MgB2 样品的磁通钉扎以及涡旋动力学, 测量了其在不同温度和磁场下的磁化强度 M 随时间t 的衰变, 即 M(t) . 根据集体蠕动理论, 明确了高压效应在低磁场时抑制了磁衰变速率, 但在高场下大大的加快了磁衰变. 高压降低了临界电流密度J c 和钉扎能. 另外, 在 MgB2 样品里低场下没有观测到弹性蠕变向塑性蠕变的转变.     

Electronic and thermodynamic properties of B2-FeSi from first principles

The electronic and thermodynamic properties of B2-FeSi have been investigated using the first-principles method based on the plane-wave basis set. The calculated equilibrium lattice constant is in good agreement with available experimental and theoretical data. Our results have shown that B2-FeSi was a narrow gap semiconductor of above 0.055 eV and exhibited metallic characteristics. The density of states (DOS) can also describe orbital mixing. Using the quasi-harmonic Debye model, the thermodynamic properties of B2-FeSi have been analyzed. Variations of the Debye temperature Θ_D, thermal expansion α, heat capacity C_v, entropy S and the Grüneisen parameter γ on temperature T and pressure P were obtained successfully in the ranges of 0-2400 K and 0-140 GPa.     

纳米压痕条件下MgB2超导块材的压入力学行为研究

本文采用纳米压痕技术对固相烧结法制备的 MgB2 超导块材进行压入力学实验, 对不同压深的载荷-位移曲线和纳米压痕数据的再现性进行了分析, 实验数据使用 Oliver-Pharr 方法计算得出 MgB2 的硬度值, 借助经验方程拟合纳米压痕蠕变曲线求得蠕变速率敏感指数(m ) . 结果表明, 微观结构不均匀性会对材料在压头压入过程中抵抗外力作用时产生影响, 使压痕数据再现性变差; MgB2 的硬度表现出尺寸效应, 即随着压入深度的增加硬度逐渐下降;m 值随压入深度增加而增加是位错滑移速度加快的结果.     

MgB2超导线拉伸性能研究

MgB2 是一种新型超导材料, 它具有较高的临界温度和较低的原料价格. 随着磁约束核聚变实验技术的发展, 未来的托卡马克磁体系统的低场部分磁体有希望使用 MgB2 CICC 导体绕制. CICC 导体的有限元分析需要以超导线的应力-应变函数为基础. 本文中, 来自西部超导公司( WST) 及 Hyper Tech 公司的两种 MgB2 超导线被测试了抗拉强度与弹性模量. 未反应的超导线在室温下的拉伸曲线被用多项式及指数函数拟合. 实验发现西部超导公司的 MgB2 线材在各种条件下的拉升强度都高于 Hyper Tech 线材. 室温下未反应的 MgB2 超导线的应力-应变关系可以用指数函数恰当地拟合, 并且表达式比多项式函数的拟合结果更简单. 超导线的应力-应变函数可以为CICC 导体数学模型的建立提供参考.     

Elastic Constants of Superconducting MgB2 from Molecular Dynamics Simulations with Shell Model

The elastic constants of superconducting MgB₂ are calculated using a molecular dynamics method (MD) with shell model. The lattice parameters, five independent elastic constants, equations of state (EOS), Debye temperature, and bulk modulus of MgB₂ are obtained. Meanwhile, the dependence of the bulk modulus B, the lattice parameters a and c, and the unit cell volume V on the applied pressure are presented. It is demonstrated that the method introduced here can well reproduce the experimental results with a reasonable accuracy.     

Elastic Constants of Superconducting MgB2 from Molecular Dynamics Simulations with Shell Model

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Electronic properties of the Si/SiO2 interface from first principles

Unoccupied oxygen p-projected densities of states, calculated from first principles in a model Si/SiO(2) interface, are found to reproduce trends in recent atomic resolution electron energy-loss spectra [D. A. Muller et al., Nature (London) 399, 758 (1999)]. The shape of the unoccupied states and the magnitude of the local energy gap are explicitly related to the number of O second neighbors of a given oxygen atom. The calculated local energy gaps of the oxide become considerably smaller within 0.5 nm of the interface, suggesting that the electronic properties do not change abruptly at the interface.     

The temperature-dependent elastic properties of B2-MgRE intermetallic compounds from first principles

The temperature-dependent elastic modulus of MgRE (RE=Y, Dy, Pr, Sc, Tb) intermetallics with B2-type structure are presented from first-principles quasistatic approach, in which the static volume-dependent elastic constants are obtained by the first-principles total-energy method within density functional theory and the thermal expansion is obtained from the quasiharmonic approach based on density-functional perturbation theory. The comparison between the predicted results and the available experimental data for a benchmark material NiAl provides good agreements. At T=0 K, our calculated values of lattice parameter and elastic moduli for MgRE intermetallics show excellent agreement with previous theoretical results and experimental data. With temperature increasing, we find that the elastic constants satisfy the stability conditions for B2 structures and follow a normal behavior with temperature, i.e., decrease and approach linearity at higher temperature and zero slope around zero temperature. In addition, the sound velocities as a function of temperature for the NiAl and MgRE intermetallics are calculated and the relations to phonon spectrums have also been discussed.     

Static dielectric properties of carbon nanotubes from first principles

We characterize the response of isolated single-wall (SWNT) and multiwall (MWNT) carbon nanotubes and nanotube bundles to static electric fields using first-principles calculations and density-functional theory. The longitudinal polarizability of SWNTs scales as the inverse square of the band gap, while in MWNTs and bundles it is given by the sum of the polarizabilities of the constituent tubes. The transverse polarizability of SWNTs is insensitive to band gaps and chiralities and is proportional to the square of the effective radius; in MWNTs, the outer layers dominate the response. The transverse response is intermediate between metallic and insulating, and a simple electrostatic model based on a scale-invariance relation captures accurately the first-principles results. The dielectric response of nonchiral SWNTs in both directions remains linear up to very high values of applied field.     

Superconducting energy gap distribution in c-axis oriented MgB2 thin film from point contact study

We have analyzed about a hundred voltage-dependent differential resistance dV/dI(V) curves of metallic point contacts between c-axis-oriented MgB₂ thin film and Ag, which exhibit clear Andreev reflection features connected with the superconducting gap. About one half of the curves show the presence of a second larger gap. The histogram of the double gap distribution reveals distinct maxima at 2.4 and 7 meV, while curves with single-gap features result in a more broad maximum at 3.5 meV. The double-gap distribution is in qualitative agreement with the distribution of gap values over the Fermi surface calculated by H. J. Choi et al. (cond-mat/0111183). The data unequivocally show the presence of two gaps: Δ_S=2.45±0.15 meV and Δ_L=7.0±0.45 meV in MgB₂ with the gap ratio Δ_L/Δ_S=2.85±0.15. Our observations further prove a widely discussed multigap scenario for MgB₂, where two distinct gaps are seen in the clean limit, while a single averaged gap is present in the dirty one.     

Elastic,mechanical, electronic properties and hardness of Nb2AsC from first principles

The study aims at the elastic, mechanical, electronic properties and hardness of Nb₂AsC using first principles based on the density functional theory method within the generalised gradient approximation. The calculated lattice parameters of Nb₂AsC are in good agreement with the experimental data. The five independent elastic constants are firstly calculated as a function of pressure, and our results indicate that it is mechanically stable in the applied pressure. The elastic anisotropy is examined through the computation of the direction dependence of Young's modulus. The pressure dependences of the bulk modulus, shear modulus, average velocity of acoustic waves and Debye temperature of Nb₂AsC are systematically investigated. The band structure and density of states are discussed, and the results show that the strong hybridisations C p–Nb d and As p–Nb d would be beneficial to the structure stability of Nb₂AsC. Based on the Mulliken population analysis, the hardness of Nb₂AsC is predicted.     

Anisotropic elastic properties and ideal uniaxial compressive strength of TiB_2 from first principles calculations

The structural, anisotropic elastic properties and the ideal compressive and tensile strengths of titanium diboride(TiB_2) were investigated using first-principles calculations based on density functional theory. The stress–strain relationships of TiB_2 under 1010, 1210, and 0001 compressive loads were calculated. Our results showed that the ideal uniaxial compressive strengths are |σ _(1210)| = 142.96 GPa, |σ_(0001)| = 188.75 GPa, and |σ_(1010)| = 245.33 GPa, at strains -0.16,-0.32, and-0.24, respectively. The variational trend is just the opposite to that of the ideal tensile strength withσ 1010 = 44.13 GPa, σ_(0001)= 47.03 GPa, and σ_(1210)= 56.09 GPa, at strains 0.14, 0.28, and 0.22, respectively. Furthermore, it was found that TiB_2 is much stronger under compression than in tension. The ratios of the ideal compressive to tensile strengths are 5.56, 2.55, and 4.01 for crystallographic directions 1010, 1210, and 0001, respectively. The present results are in excellent agreement with the most recent experimental data and should be helpful to the understanding of the compressive property of TiB_2.     

BaCoxZn2-xFe16O27六角铁氧体电子结构与介电特性的第一性原理研究

提出了W型六角铁氧体BaCo_xZn_2-xFe₁₆O₂₇的晶体结构模型,并通过基于密度泛函理论框架下Hubbard参数U修正的广义梯度近似密度泛函理论方法研究了该材料的基态电子结构、磁性和静电介电性特性.Co和Zn共掺杂引起BaFe₁₈O₂₇的导电性从半金属转换到半导体.BaCo_xZn_2-xFe₁₆O₂₇的能隙随x增加而增加,品格常数和原胞磁矩随之而变小.介电常数计算表明,BaCo_xZn_2-xFe₁₆O₂₇的静电介电常数随x增加而增加,在6.2—7.2范围而且显示各向异性.Bom电荷计算分析表明Co和Zn本身极化对材料的介电常数和其各向异性影响不大.     

Electronic structure and optical properties of rutile RuO2 from first principles

The systematic trends of electrionic structure and optical properties of rutile (P42 /mnm) RuO2 have been calculated by using the plane-wave norm-conserving pseudopotential density functional theory (DFT) method within the generalised gradient approximation (GGA) for the exchange-correlation potential.The obtained equilibrium structure parameters are in excellent agreement with the experimental data.The calculated bulk modulus and elastic constants are also in good agreement with the experimental data and available theoretical calculations.Analysis based on electronic structure and pseudogap reveals that the bonding nature in RuO2 is a combination of covalent,ionic and metallic bonds.Based on a Kramers-Kronig analysis of the reflectivity,we have obtained the spectral dependence of the real and imaginary parts of the complex dielectric constant (ε1 and ε2,respectively) and the refractive index (n);and comparisons have shown that the theoretical results agree well with the experimental data as well.Meanwhile,we have also calculated the absorption coefficient,reflectivity index,electron energy loss function of RuO2 for radiation up to 30 eV.As a result,the predicted reflectivity index is in good agreement with the experimental data at low energies.