Electronic states in liquid metals

An approximation scheme has been developed for calculating the density of states and autocorrelation of independent electrons in a dense array of weak stationary scatterers. This method, which avoids the customary perturbation expansions in powers of the scattering potential, requires a knowledge only of the autocorrelation of the potential. Results are presented of calculations for liquid Na at various temperatures. Comparison is made with the experimentally observed resistivity and angular correlation in positron annihilation experiments.     

Large harmonic softening of the phonon density of states of uranium

Phonon density-of-states curves were obtained from inelastic neutron scattering spectra from the three crystalline phases of uranium at temperatures from 50 to 1213 K. The alpha-phase showed an unusually large thermal softening of phonon frequencies. Analysis of the vibrational power spectrum showed that this phonon softening originates with the softening of a harmonic solid, as opposed to vibrations in anharmonic potentials. It follows that thermal excitations of electronic states are more significant thermodynamically than are the classical volume effects. For the alpha-beta and beta-gamma phase transitions, vibrational and electronic entropies were comparable.     

三嵌段共聚物的电子结构及态密度特征

采用紧束缚近似计算方法,针对小带隙的聚乙炔(polyacetylene,(PA))和大带隙的聚对苯撑(poly(p-phenylene),(PPP)组成的三嵌段共聚物(triblock copolymer)-(PA)x-(PPP)n-(PA)y-和-(PPP)x-(PA)n-(PPP)y-性质进行了研究,发现它们具有典型的量子阱特征.对均聚物PPP和PA以及三嵌段共聚物的态密度(density of states, (DOS))进行了计算分析,发现共聚物的态密度与均聚物的态密度有着显著的区别,共聚物的带隙的大小介于大带隙的PPP和小带隙的PA之间,在共聚物中与PPP的导带和价带的子带隙以及共聚物的导带底和价带顶中,所存在的能态密度只能由PA来提供,而在共聚物的价带底和导带顶的能态密度则取决于PPP的态密度.     

Electronic density of states of binary alloys within thev-cluster-approximation

The properties of the 1-cluster-approximation (1 CA) as an extension of the CPA which preserves translational invariance are investigated. The electronic density of states of one-dimensional disorderedAB-alloys is calculated analytically in the limit of low concentrations within the 1 CA; for arbitrary concentrations the electronic densities of states of one-dimensional and of three-dimensional simple cubicAB-alloys are evaluated numerically. In the impurity band region the 1 CA shows more structure than the CPA even in the low-concentration-limit in agreement with the exact calculations for finite crystals. The 1CA-self-energy, however, is not analytic; in particular it has a branchpoint of order 2 off the real energy axis.Work performed within the research program of the Sonderforschungsbereich 125 Aachen-Jülich-Köln     

Electronic density of states in sequence dependent DNA molecules

We report in this work a numerical study of the electronic density of states (DOS) in π-stacked arrays of DNA single-strand segments made up from the nucleotides guanine G, adenine A, cytosine C and thymine T, forming a Rudin-Shapiro (RS) as well as a Fibonacci (FB) polyGC quasiperiodic sequences. Both structures are constructed starting from a G nucleotide as seed and following their respective inflation rules. Our theoretical method uses Dyson’s equation together with a transfer-matrix treatment, within an electronic tight-binding Hamiltonian model, suitable to describe the DNA segments modelled by the quasiperiodic chains. We compared the DOS spectra found for the quasiperiodic structure to those using a sequence of natural DNA, as part of the human chromosome Ch22, with a remarkable concordance, as far as the RS structure is concerned. The electronic spectrum shows several peaks, corresponding to localized states, as well as a striking self-similar aspect.     

Electronic density of states of amorphous III–V semiconductors

A short-range disorder model is used to predict the predominant features of the density of states of amorphous III–V semiconductors. Confirmation of this model would help establish the existence of III-III and V-V bonds in these materials.     

密度泛函理论研究高温高压下UO2弹性与热力学性能

采用第一性原理与准谐德拜模型研究UO2在高温高压条件下的弹性与热力学性能。UO2在高温高压下仍属离子型晶体,并且弹性性能计算表明,四角方向剪切常数在高温与高压下均保持稳定。高温下弹性常数C44没有明显变化,而高压下C44迅速增大。体积模量、剪切模量与杨氏模量均随压强增加而增大;高温条件下,体积模量、剪切模量与杨氏模量也未出现明显的降低,表明UO2在高温度高压下均可保持良好的力学性能。不同压强下,UO2定容热容均随温度迅速增大,并在1000 K 附近趋近于杜隆-佩蒂特极限。德拜温度则随温度降低,随压强升高。在低于室温条件下,热膨胀系数随温度急剧增加;温度继续增加,系数的增加趋势则逐渐变缓。计算结果还表明,UO2的热膨胀系数在相同条件下,远小于其他核材料。     

密度泛函理论研究高温高压下UO2弹性与热力学性能

采用第一性原理与准谐德拜模型研究UO2在高温高压条件下的弹性与热力学性能。UO2在高温高压下仍属离子型晶体,并且弹性性能计算表明,四角方向剪切常数在高温与高压下均保持稳定。高温下弹性常数C44没有明显变化,而高压下C44迅速增大。体积模量、剪切模量与杨氏模量均随压强增加而增大;高温条件下,体积模量、剪切模量与杨氏模量也未出现明显的降低,表明UO2在高温度高压下均可保持良好的力学性能。不同压强下,UO2定容热容均随温度迅速增大,并在1000 K 附近趋近于杜隆-佩蒂特极限。德拜温度则随温度降低,随压强升高。在低于室温条件下,热膨胀系数随温度急剧增加;温度继续增加,系数的增加趋势则逐渐变缓。计算结果还表明,UO2的热膨胀系数在相同条件下,远小于其他核材料。     

Note on the superconductivity of uranium at high pressure

The pressure dependence ofT _c of uranium can be probably most simply understood in terms of pressure-induced phonon softening at short-wavelength. This interpretation of Smith and Fisher's data leads to a new proposal for the low temperatureP — T phase diagram. The so-calledα/α ₁ phase boundary is expected to terminate in a critical point not unlike theγ/α phase line in cerium.     

Charge density study under high pressure

The experimental and analytical method of the high-pressure powder experiment at BL10XU, SPring-8, is described. There is no doubt that BL10XU must be one of the most appropriate beam lines for high pressure X-ray diffraction experiment taking advantage of third generation synchrotron source. As an example of the advanced charge density study under high pressure, the structural change of Cs₂Au₂Br₆ by applying pressure is studied by Rietveld/MEM analysis. It reveals that the structural change of Cs₂Au₂Br₆ by applying pressure occurs basically at electron level, such as valence state change and chemical bonding, which may be called the electronic phase transition.     

Energy bands and electronic density of states in liquid palladium

Calculations are presented of the energy bands E(k) and electronic density of states N(E) using a liquid generalization of Andersen's version of the KKR equations of band theory. The method is applied to liquid Pd using a muffin-tin potential in the renormalized free atom approximation (RFA) with Slater exchange, and a comparison is made with earlier resistivity calculations by the authors using the same potential model. Some observations are made regarding the value and future applications of this approach.     

Electronic band gap of SrSe at high pressure

The electronic band gap of SrSe, in the CsCl-stuctured phase, was measured to 42 GPa via optical absorption studies. The indirect electronic band gap was found to close monotonically with pressure for the range of pressures studied. The change in band gap with respect to pressure, dE_gap/dP, was determined to be −6.1(5)×10⁻³ eV/GPa. By extrapolation of our line fit, we estimate band gap closure to occur at 180(20) GPa.     

Metallization of liquid iodine under high pressure

Abstract

In molten iodine two transitions accompanied by a large increase of conductivity (σ) were found under pressure between 3 and 4 GPa.

During the first transition a increases by approximately 10′ times, the volume changing very slightly or remaining constant. During the second transition a increases by 2-10 times and then is accompanied by a decrease of volume.     

Electronic structure of uranium monochalcogenides and uranium monopnictides

Single crystals of the uranium chalcogenides US, USe, UTe and the pnictides UAs and USb have been cleaved under high and ultrahigh vacuum conditions and the near normal incidence reflectivity has been measured in situ from 0.03 to 12 eV. In the case of US the spectral range of the measurement was further extended down to 0.0017 eV. The various optical functions (?₁, ?₂, σ, E_loss, n_eff) have been deduced by a Kramers-Kronig analysis. Typical features of all spectra are weak intraband contributions and the extension of strong interband transitions to very low photon energies. Highly damped plasmons are found at 4.25 eV for US, 3.5 eV for USe nad 2.2 eV for UTe. For the pnictides UAs and USb the corresponding values are 2 eV and 1.6 eV, respectively.The apparent contradiction between the presence of a large number of conduction electrons and only very weak intraband contributions is resolved within the spectral exclusion model of Keller. In this self-consistent cellular multiple scattering calculation the coupling of the narrow 5f states and the much wider 6d states produces a dip in the density of d states near E_F where the f electrons form a resonance state. Quantitative agreement is obtained between theory and experiment for US. For all investigated compounds empirical energy level schemes are derived.The reflectivity measurements down to 1.7 meV for US reveal the existence of a further excitation at 39 meV which is assigned to a transverse optical phonon mode. This unique observation of an optical phonon in a direct reflectivity measurement of a metal supports the picture of a small density of conduction electrons at E_F. Further arguments in favor of the spectral exclusion model are presented and the question of the localization of thr 5f electrons in various uranium compounds is discussed.     

Electronic structure of layered uranium compounds from photoemission spectroscopy

We present the photoemission results of two layered tetragonal compounds, the anti-ferromagnet UAsSe and ferromagnet USb₂. We observed intriguing electronic structure for both UAsSe and USb₂, in which relatively dispersive and narrow 5f bands are present. In the vicinity of the Fermi edge we found a very sharp photoemission peak with dispersion of several meV along the Γ to Z direction of the Brillouin zone. We also found a broader, hybridized f-character band with dispersion of several hundred meV along the Γ to X direction. Narrow and dispersive bands in these U-based magnetic materials are reminiscent of band magnetism as previously found in some transition metals.