Energy gap tuning in graphene on hexagonal boron nitride bilayer system

We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the direction perpendicular to the layers significantly modifies the electronic structure of the whole system, including shifts, anticrossing and other deformations of bands, which can allow to control the value of the energy gap. It is shown that band structure of biased system may be tailored for specific requirements of nanoelectronics applications. The carriers' mobilities are expected to be higher than in the bilayer graphene devices.Comment: 10 pages, 7 figures, submitted to Physical Review

Intrinsic channel closing in strong-field single ionization of H2

The ionization of H2 in intense laser pulses is studied by numerical integration of the time-dependent Schr\"odinger equation for a single-active-electron model including the vibrational motion. The electron kinetic-energy spectra in high-order above-threshold ionization are strongly dependent on the vibrational quantum number of the created H2+ ion. For certain vibrational states, the electron yield in the mid-plateau region is strongly enhanced. The effect is attributed to channel closings, which were previously observed in atoms by varying the laser intensity.Comment: 11 pages, LaTeX; changed conten

Analytical two-center integrals over Slater geminal functions

We present analytical formulas for the calculation of the two-center two-electron integrals in the basis of Slater geminals and products of Slater orbitals. Our derivation starts with establishing a inhomogeneous fourth-order ordinary differential equation that is obeyed by the master integral, the simplest integral with inverse powers of all interparticle distances. To solve this equation it was necessary to introduce a new family of special functions which are defined through their series expansions around regular singular points of the differential equation. To increase the power of the interparticle distances under the sign of the integral we developed a family of open-ended recursion relations. A handful of special cases of the integrals is also analysed with some remarks on simplifications that occur. Additionally, we present some numerical examples of the master integral that validate the usefulness and correctness of the key equations derived in this paper. In particular, we compare our results with the calculations based on the series expansion of the exp(-\gamma r12) term in the master integral.Comment: 28 pages, 0 figures, 7 table

Formation of atomic tritium clusters and condensates

We present an extensive study of the static and dynamic properties of systems of spin-polarized tritium atoms. In particular, we calculate the two-body |F,m_F>=|0,0> s-wave scattering length and show that it can be manipulated via a Feshbach resonance at a field strength of about 870G. Such a resonance might be exploited to make and control a Bose-Einstein condensate of tritium in the |0,0> state. It is further shown that the quartet tritium trimer is the only bound hydrogen isotope and that its single vibrational bound state is a Borromean state. The ground state properties of larger spin-polarized tritium clusters are also presented and compared with those of helium clusters.Comment: 5 pages, 3 figure

Centre-of-mass separation in quantum mechanics: Implications for the many-body treatment in quantum chemistry and solid state physics

We address the question to what extent the centre-of-mass (COM) separation can change our view of the many-body problem in quantum chemistry and solid state physics. It was shown that the many-body treatment based on the electron-vibrational Hamiltonian is fundamentally inconsistent with the Born-Handy ansatz so that such a treatment can never respect the COM problem. Born-Oppenheimer (B-O) approximation reveals some secret: it is a limit case where the degrees of freedom can be treated in a classical way. Beyond the B-O approximation they are inseparable in principle. The unique covariant description of all equations with respect to individual degrees of freedom leads to new types of interaction: besides the known vibronic (electron-phonon) one the rotonic (electron-roton) and translonic (electron-translon) interactions arise. We have proved that due to the COM problem only the hypervibrations (hyperphonons, i.e. phonons + rotons + translons) have true physical meaning in molecules and crystals; nevertheless, the use of pure vibrations (phonons) is justified only in the adiabatic systems. This fact calls for the total revision of our contemporary knowledge of all non-adiabatic effects, especially the Jahn-Teller effect and superconductivity. The vibronic coupling is responsible only for removing of electron (quasi)degeneracies but for the explanation of symmetry breaking and forming of structure the rotonic and translonic coupling is necessary.Comment: 39 pages, 11 sections, 3 appendice

Variational calculations for the hydrogen-antihydrogen system with a mass-scaled Born-Oppenheimer potential

The problem of proton-antiproton motion in the ${\rm H}$--${\rm \bar{H}}$ system is investigated by means of the variational method. We introduce a modified nuclear interaction through mass-scaling of the Born-Oppenheimer potential. This improved treatment of the interaction includes the nondivergent part of the otherwise divergent adiabatic correction and shows the correct threshold behavior. Using this potential we calculate the vibrational energy levels with angular momentum 0 and 1 and the corresponding nuclear wave functions, as well as the S-wave scattering length. We obtain a full set of all bound states together with a large number of discretized continuum states that might be utilized in variational four-body calculations. The results of our calculations gives an indication of resonance states in the hydrogen-antihydrogen system

Detection of hydrogen fluoride absorption in diffuse molecular clouds with Herschel/HIFI: a ubiquitous tracer of molecular gas

We discuss the detection of absorption by interstellar hydrogen fluoride (HF) along the sight line to the submillimeter continuum sources W49N and W51. We have used Herschel's HIFI instrument in dual beam switch mode to observe the 1232.4762 GHz J = 1 - 0 HF transition in the upper sideband of the band 5a receiver. We detected foreground absorption by HF toward both sources over a wide range of velocities. Optically thin absorption components were detected on both sight lines, allowing us to measure - as opposed to obtain a lower limit on - the column density of HF for the first time. As in previous observations of HF toward the source G10.6-0.4, the derived HF column density is typically comparable to that of water vapor, even though the elemental abundance of oxygen is greater than that of fluorine by four orders of magnitude. We used the rather uncertain N(CH)-N(H2) relationship derived previously toward diffuse molecular clouds to infer the molecular hydrogen column density in the clouds exhibiting HF absorption. Within the uncertainties, we find that the abundance of HF with respect to H2 is consistent with the theoretical prediction that HF is the main reservoir of gas-phase fluorine for these clouds. Thus, hydrogen fluoride has the potential to become an excellent tracer of molecular hydrogen, and provides a sensitive probe of clouds of small H2 column density. Indeed, the observations of hydrogen fluoride reported here reveal the presence of a low column density diffuse molecular cloud along the W51 sight line, at an LSR velocity of ~ 24kms-1, that had not been identified in molecular absorption line studies prior to the launch of Herschel.Comment: 4 pages, 3 figures, A&A Letter special issue, accepted on 07/13/201

Herschel/HIFI measurements of the ortho/para ratio in water towards Sagittarius B2(M) and W31C*

We present Herschel/HIFI observations of the fundamental rotational transitions of ortho- and para-H216O and H218O in absorption towards Sagittarius B2(M) and W31C. The ortho/para ratio in water in the foreground clouds on the line of sight towards these bright continuum sources is generally consistent with the statistical high-temperature ratio of 3, within the observational uncertainties. However, somewhat unexpectedly, we derive a low ortho/para ratio of 2.35 ± 0.35, corresponding to a spin temperature of ~27 K, towards Sagittarius B2(M) at velocities of the expanding molecular ring. Water molecules in this region appear to have formed with, or relaxed to, an ortho/para ratio close to the value corresponding to the local temperature of the gas and dust