MgB2 and AlB2 at high pressures

We have studied the effect of pressure on vibrational and electronic properties of MgB₂ and AlB₂ by ab initio calculations and Raman spectroscopy. The comparison between the calculations and the Raman data puts the common assignment of a broad spectral feature near 600 cm^?1 in MgB₂ to the E _2g phonon into question. At variance with MgB₂ the Raman spectra of AlB₂ exhibit a well-defined E _2g mode indicating that the anomalous Raman spectrum encountered in MgB₂ is not related to the metallicity of the samples nor is it intrinsic to crystals of the AlB₂ structure type. A theoretical estimate of the pressure dependence of T _c in MgB₂ shows that the experimentally observed decrease of T _c under pressure is predominantly due to phonon frequency shifts.     

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     

Concurrent doping effect of Ti and nano-diamond on flux pinning of MgB2

Nano-diamond and titanium concurrently doped MgB₂ nanocomposites have been prepared by solid state reaction method. The effects of carbon and Ti concurrent doping on J_c–H behavior and pinning force scaling features of MgB₂ have been investigated. Although T_c was slightly depressed, J_c of MgB₂ have been significantly improved by the nano-diamond doping, especially in the high field region. In the mean time, the J_c value in low field region is sustained though concurrent Ti doping. Microstructure analysis reveals that when nano-diamond was concurrently doped with titanium in MgB₂, a unique nanocomposite in which TiB₂ forms a thin layer surrounding MgB₂ grains whereas nano-diamond particles were wrapped inside the MgB₂ grains. Besides, nano-diamond doping results in a high density stress field in the MgB₂ samples, which may take responsibility for the Δκ pinning behavior in the carbon-doped MgB₂ system.     

Electron tunneling spectroscopy of the phonon spectrum of MgB<Subscript>2</Subscript>

The specific features of the phonon spectrum of the MgB₂ compound (T _c = 38 K) are investigated by tunneling spectroscopy. It is demonstrated that both the position and the energy width of the fundamental optical mode E _2g in the phonon spectrum are in good agreement with inelastic X-ray spectroscopy data but differ substantially from Raman spectroscopy results. Among possible factors responsible for this discrepancy, the anharmonic and nonadiabatic effects that are characteristic of the MgB₂ system are discussed.     

Iron doping effect on superconducting properties of MgB2

Iron-doped MgB₂ bulks are prepared by hybridized diffusion method using nano-powder and macro-powder of pure iron as iron source. The doping effect on superconductivity transition temperature, T_c, and critical current J_c have been investigated. It is found that both T_c and J_c of MgB₂ show quite different features depending on the particle size of the dopant powders. It is demonstrated that different from iron bulk or large size powders, iron nano-powders are active dopant for MgB₂ which suppresses both T_c and J_c of MgB₂.     

HfSe2 monolayer stability tuning by strain and charge doping

Strain and charge doping are the effective ways to modulate the electronic and phonon properties of materials. The effects of biaxial tensile strains and charge dopings on the stabilities of HfSe₂ monolayer have been systematically investigated using first-principles methods. Its two-dimensional Young's modulus is only 65.4 N/m, and it is easy to be stretched. When the tensile strain is applied on HfSe₂ monolayer, two of its phonon modes soften with one frequency decreasing to zero at critical strain. Our results show that electron and hole dopings could suppress the softening of phonon modes, and significantly enhance the ideal strength by 28% and 36%, respectively. The calculations for electronic structures and phonon dispersions provide the theoretical references for future nano-device designing.     

Effects of nano-carbon doping and sintering temperature on microstructure and properties of MgB2

We fabricated nano-carbon (NC) doped MgB₂ bulks using an in situ process in order to improve the critical current density (J_c) under a high magnetic field and evaluated the correlated effects of the doped carbon content and sintering temperature on the phase formation, microstructure and critical properties. MgB_2−xC_x bulks with x = 0 and 0.05 were fabricated by pressing the powder into pellets and sintering at 800 °C, 900 °C, or 1000 °C for 30 min.We observed that NC was an effective dopant for MgB₂ and that part of it was incorporated into the MgB₂ while the other part remained (undoped), which reduced the grain size. The actual C content was estimated to be 68–90% of the nominal content. The NC doped samples exhibited lower T_c values and better J_c(B) behavior than the undoped samples. The doped sample sintered at 900 °C showed the highest J_c value due to its high doping level, small amount of second phase, and fine grains. On the other hand, the J_c was decreased at a sintering temperature of 1000 °C as a result of the formation of MgB₄ phase.     

Phonon density-of-states in the new superconductor MgB 2

We provide here experimental data on the phonon density-of-states of MgB₂ obtained by the inelastic neutron scattering technique. The measurements were performed for the natural boron-based magnesium diboride with use of a time-of-flight neutron spectrometer. Several phonon bands were observed in the phonon spectrum at energies of about 33, 55, 82 and 99 meV. We show that the cut-off energy of the density-of-states occurs at around 105 meV which is much higher than expected so far from heat-capacity data and partially explains the high T _c value observed for MgB₂. The characteristic phonon energies are indicative of an intermediate coupling regime in this compound. We conclude that a much needed neutron experiment aimed at the study of the isotopic effect in the phonon density-of-states of MgB₂ is conceivable. Received 19 March 2001     

STRUCTURE AND SUPERCONDUCTIVITY OF Mg(B1-xCx)2 COMPOUNDS

In this paper, we report on the structural properties and superconductivity of Mg(B_1-xC_x)₂ compounds. Powder X-ray diffraction results indicate that the samples crystallize in a hexagonal AlB₂-type structure. Due to the chemical activity of Mg powders, a small amount of MgO impurity phase is detected by X-ray diffraction. The lattice parameters decrease slightly with the increasing carbon content. Magnetization measurements indicate that the non-stoichiometry of MgB₂ has no influence on the superconducting transition temperature and the transition temperature width. The addition of carbon results in a decrease of T_c and an increase of the superconducting transition width, implying the loss of superconductivity.     

Band structure and properties of superconducting MgB<Subscript>2</Subscript> and related compounds (A review)

This paper presents an overview of the current state of the art in research into the electronic structure and properties of a new superconductor, namely, MgB₂, and a large number of related compounds by computational methods of the band theory. Consideration is given to the specific features of the surface states of magnesium diboride, the electron and hole doping effects in this compound, and the concentration dependences of the band structure and the properties of Mg_1?xMe_xB₂ and MgB_2?yX_y solid solutions and a number of superstructures. The electronic properties of AlB₂-like phases, boron, higher borides, a series of ternary layered boron-containing phases, and compounds with structures of the antiperovskite type (MgCNi₃ and others) are discussed in terms of their superconducting characteristics. The results obtained in modeling nanotubes and fullerene-like nanoparticles based on MgB₂ and related borides are analyzed.     

Direct angle resolved photoemission spectroscopy and superconductivity of strained high-T c films

Since 1997 we systematically perform direct angle resolved photoemission spectroscopy (ARPES) on in-situ grown thin (<30 nm) cuprate films. Specifically, we probe low-energy electronic structure and properties of high-T _c superconductors (HTSC) under different degrees of epitaxial (compressive vs. tensile) strain. In overdoped and underdoped in-plane compressed (the strain is induced by the choice of substrate) ≈15 nm thin La_{2 − x} Sr _x CuO₄ (LSCO) films we almost double T _c to 40 K, from 20 K and 24 K, respectively. Yet the Fermi surface (FS) remains essentially two-dimensional. In contrast, ARPES data under tensile strain exhibit the dispersion that is three-dimensional, yet T _c drastically decreases. It seems that the in-plane compressive strain tends to push the apical oxygen far away from the CuO₂ plane, enhances the two-dimensional character of the dispersion and increases T _c, while the tensile strain acts in the opposite direction and the resulting dispersion is three-dimensional. We have established the shape of the FS for both cases, and all our data are consistent with other ongoing studies, like EXAFS. As the actual lattice of cuprates is like a ‘Napoleon-cake’, i.e. rigid CuO₂ planes alternating with softer ‘reservoir’, that distort differently under strain, our data rule out all oversimplified two-dimensional (rigid lattice) mean field models. The work is still in progress on optimized La-doped Bi-2201 films with enhanced T _c.      

A simple theory of 40 K superconductivity in MgB2: first-principles calculations of Tc, its dependence on boron mass and pressure

We have studied the superconducting properties of MgB₂ from first-principles under isotropic, uniaxial, and biaxial compressions. We find that the in-plane boron phonons near the zone-center are very anharmonic and strongly coupled to the planar B σ bands near the Fermi level. This mode is found to be the key to quantitatively explain the observed high T_c, the total isotope effect and the pressure dependence of T_c. We propose that a stringent test on the hole and phonon based theories of the superconductivity in MgB₂ would be a measurement of the biaxial ab-compression dependence of T_c.     

钛离子辐照对MgB2超导薄膜的载流能力和磁通钉扎能力的影响

利用混合物理化学气相沉积法(hybrid physical-chemical vapor deposition, HPCVD)可以制备出高性能的MgB₂超导薄膜, 再对薄膜进行钛(Ti)离子辐照处理.经过辐照处理后的样品被掺入了Ti元素, 与未处理的干净MgB₂样品相比,其超导转变温度没有出现大幅度的下降, 而在外加磁场下的临界电流密度得到了明显的提高,同时样品的上临界磁场也得到了提高. 在温度5 K, 外加垂直磁场为4 T的情况下, Ti离子辐照剂量为1× 10¹³/cm²的样品的临界电流密度达到了1.72× 10⁵ A/cm², 比干净的MgB₂要高出许多,而其超导转变温度仍能维持在39.9 K的较高水平.     

The superconducting properties of Cu-doped MgB2 bulks prepared by a high-energy milling method

The Cu-doped MgB₂ bulks were prepared by a high-energy milling and subsequent sintering method. Compared to the pure and Cu-doped bulks prepared only by sintering, the critical current density (J_c) of the milled Cu-doped samples was improved with a slight decrease in critical transition temperature (T_c). Using the phase analysis and microstructure observation, it has been found that the MgB₂ grains in the milled Cu-doped sample was refined with the high-energy milling and thus provided more grain boundary pinning, which was contributed to the improvement of J_c at high field.     

Electronic state of MgB2 superconductor

Thanks to the high quality single crystals of MgB₂, we have measured various physical properties to extract important features of the electronic state in this superconductor. The electron density maps calculated from a precise X-ray diffraction analysis and the band dispersions determined by the angle-resolved photoemission spectroscopy demonstrate that the boron orbitals play a central role, just as predicted by the band theory. The strong coupling of the high frequency optical phonon with the boron bands is indicated in resistivity and Raman scattering spectra. Although the multi-band structure significantly affects various normal state properties, no clear multi-gap feature can be observed in the Raman scattering spectra below T_c.     

Electronic band structure of pseudo-binary AlB2-like hexagonal silicides SrNixSi2−x as novel low-TC superconductors

The very recently discovered pseudo-binary hexagonal silicide SrNi_xSi_2−x, which exhibits low-T_C superconductivity, was examined theoretically to understand the effect of the unusual doping type (partial replacement of Si by Ni) on the electronic band structure of this material. Besides, the possible factors of the stabilization of the hexagonal AlB₂-type structure of SrSi₂ upon substitution of Ni for Si, and the solubility limit of Ni in SrNi_xSi_2−x are discussed in terms of competing Si–Si, Si–Ni, and Ni–Ni bonds.     

High-density MgB2 superconducting bulk samples prepared at ambient pressure

High-density MgB₂ (HD-MgB₂) superconducting samples (D ⩾ 2.2 g/cm³), using different sources of magnesium powder as raw material, were synthesized in ambient pressure in a rich Mg environment. The magnesium powders used in the fabrication process include nanometer-sized magnesium particles, powders from Alfa Aesar, ordinary off-the-shelf powder, and magnesium chip. The fabrication procedure involved a double-sintering process in a rich-Mg environment. A transition temperature T _c of 39 K was observed. Samples with the equally high density and matching superconducting properties were obtained as well by a triple sintering process of the MgB₂ powder directly from Alfa Aesar.      

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.     

A Study on the Components of MgB2 Thick Film Preparedvia HPCVD

Superconducting MgB₂ thick film has been prepared via hybrid physical-chemical vapor deposition method on Al₂O₃ (0001) substrate by using B₂H₆ and magnesium ingot as raw materials reacted from 730 to 830°C for 40 min under 20 to 30 kPa. Its thickness is about 40 μm. The MgB₂ thick film shows T _c (onset) = 39.0 K and T _c (0) = 37.2 K. X-ray diffraction pattern shows that the film grown along (101) direction has small amount of impurities of Mg and MgO. Scanning electron microscopy and energy dispersive X-ray spectroscopy indicated that these impurities existed indeed and were Mg rich. The MgO film was formed on the surface of the MgB₂ thick film to further protect the sample from oxidation. We presented a new mechanism for the formation of the thick film. Translated from Chinese Journal of Low Temperature Physics, 2005, 27(1) (in Chinese)     

Superconductivity in two-band systems with a variable carrier density: The case of MgB<Subscript>2</Subscript>

A theory of the thermodynamic properties of a two-band superconductor with a low carrier density is developed; it is based on a phonon superconductivity mechanism with a strong electron-phonon coupling. This theory can describe the variation of the critical temperature T _c, the energy gaps Δ₁ and Δ₂, and the relative electronic specific heat jump (C _S ? C _N)/C _N at T = T _c with the carrier density in the compound MgB₂ when substitutional impurities of various valences are introduced into this system. The values of T _c, Δ₁, and Δ₂ are shown to decrease as this compound is doped by electrons and to remain constant (or almost constant) as it is doped by holes. This behavior follows from the mechanism of filling the σ and π energy bands, which overlap at the Fermi surface. The theory agrees qualitatively with experimental data. This agreement is found to be better when intra-and interband electron scattering by an impurity potential is taken into account.