hh-AlN-Mg(OH)2_{2} vdW Bilayer Heterostructure: Tuning the excitonic characteristics

Motivated by recent studies that reported the successful synthesis of monolayer Mg(OH)$_{2}$ [Suslu \textit{et al.}, Sci. Rep. \textbf{6}, 20525 (2016)] and hexagonal (\textit{h}-)AlN [Tsipas \textit{et al}., Appl. Phys. Lett. \textbf{103}, 251605 (2013)], we investigate structural, electronic, and optical properties of vertically stacked $h$-AlN and Mg(OH)$_{2}$, through \textit{ab initio} density-functional theory (DFT), many-body quasi-particle calculations within the GW approximation, and the Bethe-Salpeter equation (BSE). It is obtained that the bilayer heterostructure prefers the $AB^{\prime}$ stacking having direct band gap at the $\Gamma$ with Type-II band alignment in which the valance band maximum and conduction band minimum originate from different layer. Regarding the optical properties, the imaginary part of the dielectric function of the individual layers and hetero-bilayer are investigated. The hetero-bilayer possesses excitonic peaks which appear only after the construction of the hetero-bilayer. The lowest three exciton peaks are detailedly analyzed by means of band decomposed charge density and the oscillator strength. Furthermore, the wave function calculation shows that the first peak of the hetero-bilayer originates from spatially indirect exciton where the electron and hole localized at $h$-AlN and Mg(OH)$_{2}$, respectively, which is important for the light harvesting applications.Comment: Accepted by Physical Review

Comment on "Density Functional Simulation of a Breaking Nanowire"

In a recent Letter, Nakamura et al. [Phys. Rev. Lett. 82, 1538 (1999)] described first principles calculations for a breaking Na nanocontact. Their system consists of a periodic one-dimensional array of supercells, each of which contains 39 Na atoms, originally forming a straight, crystalline wire with a length of 6 atoms. The system is elongated by increasing the length of the unit cell. At each step, the atomic configuration is relaxed to a new local equilibrium, and the tensile force is evaluated from the change of the total energy with elongation. Aside from a discontinuity of the force occuring at the transition from a crytalline to an amorphous configuration during the early stages of elongation, they were unable to identify any simple correlations between the force and the number of electronic modes transmitted through the contact. An important question is whether their model is realistic, i.e., whether it can be compared to experimental results obtained for a single nanocontact between two macroscopic pieces of metal. In this Comment, we demonstrate that with such a small unit cell, the interference effects between neighboring contacts are of the same size as the force oscillations in a single nanocontact.Comment: 1 pag

Studying the Molecular Ambient towards the Young Stellar Object EGO G35.04-0.47

We are performing a systematic study of the interstellar medium around extended green objects (EGOs), likely massive young stellar objects driving outflows. EGO G35.04-0.47 is located towards a dark cloud at the northern-west edge of an HII region. Recently, H2 jets were discovered towards this source, mainly towards its southwest, where the H2 1-0 S(1) emission peaks. Therefore, the source was catalogued as the Molecular Hydrogen emission-line object MHO 2429. In order to study the molecular ambient towards this star-forming site, we observed a region around the aforementioned EGO using the Atacama Submillimeter Telescope Experiment in the 12CO J=3--2, 13CO J=3--2, HCO+ J=4--3, and CS J=7--6 lines with an angular and spectral resolution of 22" and 0.11 km s-1, respectively. The observations revealed a molecular clump where the EGO is embedded at v_LSR ~ 51 km s-1, in coincidence with the velocity of a Class I 95 GHz methanol maser previously detected. Analyzing the 12CO line we discovered high velocity molecular gas in the range from 34 to 47 km s-1, most likely a blueshifted outflow driven by the EGO. The alignment and shape of this molecular structure coincide with those of the southwest lobe of MHO 2429 mainly between 46 and 47 km s-1, confirming that we are mapping its CO counterpart. Performing a SED analysis of EGO G35.04-0.47 we found that its central object should be an intermediate-mass young stellar object accreting mass at a rate similar to those found in some massive YSOs. We suggest that this source can become a massive YSO.Comment: accepted to be published in PASJ - 24 September 201

Time-dependent density functional theory on a lattice

A time-dependent density functional theory (TDDFT) for a quantum many-body system on a lattice is formulated rigorously. We prove the uniqueness of the density-to-potential mapping and demonstrate that a given density is $v$-representable if the initial many-body state and the density satisfy certain well defined conditions. In particular, we show that for a system evolving from its ground state any density with a continuous second time derivative is $v$-representable and therefore the lattice TDDFT is guaranteed to exist. The TDDFT existence and uniqueness theorem is valid for any connected lattice, independently of its size, geometry and/or spatial dimensionality. The general statements of the existence theorem are illustrated on a pedagogical exactly solvable example which displays all details and subtleties of the proof in a transparent form. In conclusion we briefly discuss remaining open problems and directions for a future research.Comment: 12 pages, 1 figur

A pilot search for mm-wavelength recombination lines from emerging ionized winds in pre-planetary nebulae candidates

We report the results from a pilot search for radio recombination line (RRL) emission at millimeter wavelengths in a small sample of pre-planetary nebulae (pPNe) and young PNe (yPNe) with emerging central ionized regions. Observations of the H30\alpha, H31a, H39a, H41a, H48b, H49b, H51b, and H55g lines at 1 and 3mm have been performed with the IRAM 30 m radio telescope. These lines are excellent probes of the dense inner (<~150 au) and heavily obscured regions of these objects, where the yet unknown agents for PN-shaping originate. We detected mm-RRLs in three objects: CRL 618, MWC 922, and M 2-9. For CRL 618, the only pPN with previous published detections of H41a, H35a, and H30a emission, we find significant changes in the line profiles indicating that current observations are probing regions of the ionized wind with larger expansion velocities and mass-loss rate than ~29 years ago. In the case of MWC 922, we observe a drastic transition from single-peaked profiles at 3mm to double-peaked profiles at 1mm, which is consistent with maser amplification of the highest frequency lines; the observed line profiles are compatible with rotation and expansion of the ionized gas, probably arranged in a disk+wind system around a ~5-10 Msun central mass. In M 2-9, the mm-RRL emission appears to be tracing a recent mass outburst by one of the stars of the central binary system. We present the results from non-LTE line and continuum radiative transfer models, which enables us to constrain the structure, kinematics, and physical conditions (electron temperature and density) of the ionized cores of our sample. (abridged). We deduce mass-loss rates of ~1e-6-1e-7 Msun/yr, which are significantly higher than the values adopted by stellar evolution models currently in use and would result in a transition from the asymptotic giant branch to the PN phase faster than hitherto assumed.Comment: Accepted by Astronomy and Astrophysics. 28 pages, including figure

Molecular gas associated with IRAS 10361-5830

We analyze the distribution of the molecular gas and the dust in the molecular clump linked to IRAS 10361-5830, located in the environs of the bubble-shaped HII region Gum 31 in the Carina region, with the aim of determining the main parameters of the associated material and investigating the evolutionary state of the young stellar objects identified there. Using the APEX telescope, we mapped the molecular emission in the J=3-2 transition of three CO isotopologues, 12CO, 13CO and C18O, over a 1.5' x 1.5' region around the IRAS position. We also observed the high density tracers CS and HCO+ toward the source. The cold dust distribution was analyzed using submillimeter continuum data at 870 \mu\ obtained with the APEX telescope. Complementary IR and radio data at different wavelengths were used to complete the study of the ISM. The molecular gas distribution reveals a cavity and a shell-like structure of ~ 0.32 pc in radius centered at the position of the IRAS source, with some young stellar objects (YSOs) projected onto the cavity. The total molecular mass in the shell and the mean H$_2$ volume density are ~ 40 solar masses and ~(1-2) x 10$^3$ cm$^{-3}$, respectively. The cold dust counterpart of the molecular shell has been detected in the far-IR at 870 \mu\ and in Herschel data at 350 \mu. Weak extended emission at 24 \mu\ from warm dust is projected onto the cavity, as well as weak radio continuum emission. A comparison of the distribution of cold and warm dust, and molecular and ionized gas allows us to conclude that a compact HII region has developed in the molecular clump, indicating that this is an area of recent massive star formation. Probable exciting sources capable of creating the compact HII region are investigated. The 2MASS source 10380461-5846233 (MSX G286.3773-00.2563) seems to be responsible for the formation of the HII region.Comment: Accepted in A&A. 11 pages, 10 Postscript figure

Apoptosis in human tumours

British Journal of Cancer (2002) 86, 1661–1661 DOI: 10.1038/sj/bjc/6600312 www.bjcancer.co