Structure and phase boundaries of compressed liquid hydrogen

We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order exists at pressures above 100 GPa. The presence of this ordering and the structure emerging near the dissociation transition provide an explanation for the sharpness of the molecular-atomic crossover and the concurrent pressure drop at high pressures. Our findings have non-trivial implications for simulations of hydrogen; previous equation of state data for the molecular liquid may require revision. Arguments for the possibility of a $1^{st}$ order liquid-liquid transition are discussed

Zero-Temperature Structures of Atomic Metallic Hydrogen

Ab initio random structure searching with density functional theory was used to determine the zero-temperature structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including zero point motion in the harmonic approximation, we estimate that molecular hydrogen dissociates into a monatomic body-centered tetragonal structure near 500 GPa (r_s = 1.225), which then remains stable to 2.5 TPa (r_s = 0.969). At higher pressures, hydrogen stabilizes in an ...ABCABC... planar structure that is remarkably similar to the ground state of lithium, which compresses to the face-centered cubic lattice beyond 5 TPa (r_s < 0.86). At this level of theory, our results provide a complete ab initio description of the atomic metallic structures of hydrogen, resolving one of the most fundamental and long outstanding issues concerning the structures of the elements.Comment: 9 pages; 4 figure

On the validity of the Franck-Condon principle in the optical spectroscopy: optical conductivity of the Fr\"{o}hlich polaron

The optical absorption of the Fr\"{o}hlich polaron model is obtained by an approximation-free Diagrammatic Monte Carlo method and compared with two new approximate approaches that treat lattice relaxation effects in different ways. We show that: i) a strong coupling expansion, based on the the Franck-Condon principle, well describes the optical conductivity for large coupling strengths ($\alpha >10$); ii) a Memory Function Formalism with phonon broadened levels reproduces the optical response for weak coupling strengths ($\alpha <6$) taking the dynamic lattice relaxation into account. In the coupling regime $6<\alpha<10$ the optical conductivity is a rapidly changing superposition of both Franck-Condon and dynamic contributions.Comment: accepted for publication in PR

Effect of electron-phonon interaction on the shift and attenuation of optical phonons

Using the Boltzmann equation for electrons in metals, we show that the optical phonons soften and have a dispersion due to screening in agreement with the results reported recently [M. Reizer, Phys. Rev. B {\bf 61}, 40 (2000)]. Additional phonon damping and frequency shift arise when the electron--phonon interaction is properly included.Comment: 4 pages, late

Damping of coupled phonon--plasmon modes

The effect of free carriers on dispersion and damping of coupled phonon-plasmon modes is considered in the long-wave approximation. The electron and phonon scattering rate as well as Landau damping are taken into account.Comment: 9 pages,8 figures,to be published in JET

The influence of Pauli blocking effects on the properties of dense hydrogen

We investigate the effects of Pauli blocking on the properties of hydrogen at high pressures, where recent experiments have shown a transition from insulating behavior to metal-like conductivity. Since the Pauli principle prevents multiple occupation of electron states (Pauli blocking), atomic states disintegrate subsequently at high densities (Mott effect). We calculate the energy shifts due to Pauli blocking and discuss the Mott effect solving an effective Schroedinger equation for strongly correlated systems. The ionization equilibrium is treated on the basis of a chemical approach. Results for the ionization equilibrium and the pressure in the region 4.000 K < T < 20.000 K are presented. We show that the transition to a highly conducting state is softer than found in earlier work. A first order phase transition is observed at T < 6.450 K, but a diffuse transition appears still up to 20.000 K.Comment: 8 pages, 4 figures, version accepted for publication in Journal of Physics A: Mathematical and Theoretical, special issu

A quantum fluid of metallic hydrogen suggested by first-principles calculations

It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested that compressed hydrogen may form an unusual two-component (protons and electrons) metallic fluid at low temperature, or possibly even a zero-temperature liquid ground state. The existence of these new states of matter is conditional on the presence of a maximum in the melting temperature versus pressure curve (the 'melt line'). Previous measurements of the hydrogen melt line up to pressures of 44 GPa have led to controversial conclusions regarding the existence of this maximum. Here we report ab initio calculations that establish the melt line up to 200 GPa. We predict that subtle changes in the intermolecular interactions lead to a decline of the melt line above 90 GPa. The implication is that as solid molecular hydrogen is compressed, it transforms into a low-temperature quantum fluid before becoming a monatomic crystal. The emerging low-temperature phase diagram of hydrogen and its isotopes bears analogies with the familiar phases of 3He and 4He, the only known zero-temperature liquids, but the long-range Coulombic interactions and the large component mass ratio present in hydrogen would ensure dramatically different propertiesComment: See related paper: cond-mat/041040

Weak antilocalization and conductance fluctuation in a single crystalline Bi nanowire

We present the low temperature transport properties of an individual single-crystalline Bi nanowire grown by the on-film formation of nanowire method. The temperature dependent resistance and magnetoresistance of Bi nanowires were investigated. The phase coherence length was obtained from the fluctuation pattern of the magnetoresistance below 40 K using universal conductance fluctuation theory. The obtained temperature dependence of phase coherence length and the fluctuation amplitude indicates that the transport of electrons shows 2-dimensional characteristics originating from the surface states. The temperature dependence of the coherence length derived from the weak antilocalization effect using the Hikami–Larkin–Nagaoka model is consistent with that from the universal conductance fluctuations theory.Physic