Low-density silicon allotropes for photovoltaic applications

Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping crystal structure prediction method. The algorithm was optimized to specifically investigate the hitherto barely explored low-density regime of the silicon phase diagram by imitating the guest-host concept of clathrate compounds. In total 44 metastable phases are presented, of which 11 exhibit direct or quasi-direct band-gaps in the range of $\approx$1.0-1.8 eV, close to the optimal Shockley-Queisser limit of $\approx$1.4 eV, with a stronger overlap of the absorption spectra with the solar spectrum compared to conventional diamond silicon. Due to the structural resemblance to known clathrate compounds it is expected that the predicted phases can be synthesized

Prediction of a novel monoclinic carbon allotrope

A novel allotrope of carbon with $P2/m$ symmetry was identified during an \emph{ab-initio} minima-hopping structural search which we call $M10$-carbon. This structure is predicted to be more stable than graphite at pressures above 14.4 GPa and consists purely of $sp^3$ bonds. It has a high bulk modulus and is almost as hard as diamond. A comparison of the simulated X-ray diffraction pattern shows a good agreement with experimental results from cold compressed graphite.Comment: 3 pages, 3 figure

Low-Energy Polymeric Phases of Alanates

Low-energy structures of alanates are currently known to be described by patterns of isolated, nearly ideal tetrahedral [AlH$_4$] anions and metal cations. We discover that the novel polymeric motif recently proposed for LiAlH$_4$ plays a dominant role in a series of alanates, including LiAlH$_4$, NaAlH$_4$, KAlH$_4$, Mg(AlH$_4$)$_2$, Ca(AlH$_4$)$_2$ and Sr(AlH$_4$)$_2$. In particular, most of the low-energy structures discovered for the whole series are characterized by networks of corner-sharing [AlH$_6$] octahedra, forming wires and/or planes throughout the materials. Finally, for Mg(AlH$_4$)$_2$ and Sr(AlH$_4$)$_2$, we identify two polymeric phases to be lowest in energy at low temperatures.Comment: 9 pages, 8 figures, 2 tables, including supplemental materia

First-principles predicted low-energy structures of NaSc(BH4)4

According to previous interpretations of experimental data, sodium-scandium double-cation borohydride NaSc(BH$_4$)$_4$ crystallizes in the crystallographic space group $Cmcm$ where each sodium (scandium) atom is surrounded by six scandium (sodium) atoms. A careful investigation of this phase based on \textit{ab initio} calculations indicates that the structure is dynamically unstable and gives rise to an energetically and dynamically more favorable phase with $C222_1$ symmetry and nearly identical x-ray diffraction pattern. By additionally performing extensive structural searches with the minima-hopping method we discover a class of new low-energy structures exhibiting a novel structural motif in which each sodium (scandium) atom is surrounded by four scandium (sodium) atoms arranged at the corners of either a rectangle with nearly equal sides or a tetrahedron. These new phases are all predicted to be insulators with band gaps of $7.9-8.2$ eV. Finally, we estimate the influence of these structures on the hydrogen-storage performance of NaSc(BH$_4$)$_4$.Comment: Version publishe

Scintillation efficiency of liquid argon in low energy neutron-argon scattering

Experiments searching for weak interacting massive particles with noble gases such as liquid argon require very low detection thresholds for nuclear recoils. A determination of the scintillation efficiency is crucial to quantify the response of the detector at low energy. We report the results obtained with a small liquid argon cell using a monoenergetic neutron beam produced by a deuterium-deuterium fusion source. The light yield relative to electrons was measured for six argon recoil energies between 11 and 120 keV at zero electric drift field.Comment: 21 pages, 19 figures, 4 table

Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction

We use ab initio global structural prediction, and specifically the minima hopping method, to explore the periodic table in search of novel oxide phases. In total, we study 183 different compositions of the form MXO2, where M=(Cu, Ag, Au) and X is an element of the periodic table. This set includes the well-known Cu delafossite compounds that are, up to now, the best p-type transparent conductive oxides known to mankind. Our calculations discover 81 stable compositions, out of which only 36 are included in available databases. Some of these new phases are potentially good candidates for transparent electrodes. These results demonstrate, on one hand, how incomplete is still our knowledge of the phase-space of stable ternary materials. On the other hand, we show that structural prediction combined with high-throughput approaches is a powerful tool to extend that knowledge, paving the way for the experimental discovery of new materials on a large scale

Three channel model of meson-meson scattering and scalar meson spectroscopy

New solutions on the scalar -- isoscalar $\pi\pi$ phase shifts are analysed together with previous $K\bar{K}$ results using a separable potential model of three coupled channels ($\pi\pi$, $K\bar{K}$ and an effective $2\pi 2\pi$ system). Model parameters are fitted to two sets of solutions obtained in a recent analysis of the CERN-Cracow-Munich measurements of the $\pi^- p_{\uparrow} \to \pi^+ \pi^- n$ reaction on a polarized target. A relatively narrow (90 -- 180 MeV) scalar resonance $f_0(1400-1460)$ is found, in contrast to a much broader ($\Gamma \approx 500$ MeV) state emerging from the analysis of previous unpolarized target data.Comment: 10 Latex pages + 6 postscript figure

Properties of scalar--isoscalar mesons from multichannel interaction analysis below 1800 MeV

Scalar-isoscalar mesons are studied using an unitary model in three channels: pi-pi, K-anti K and an effective 2pi-2pi. All the solutions, fitted to the pi-pi and K-anti K data, exhibit a wide f0(500), a narrow f0(980) and two relatively narrow resonances, lying on different sheets between 1300 MeV and 1500 MeV. These latter states are similar to the f0(1370) and f0(1500) seen in experiments at CERN. Branching ratios are compared with available data. We have started investigations of some crossing symmetry and chiral constraints imposed near the pi-pi threshold on the scalar-isoscalar, scalar-isotensor and P-wave pi-pi amplitudes.Comment: Talk given at XVth Particles and Nuclei Int. Conf. (PANIC99), Uppsala, Sweden, June 10-16, 1999; 4 pages, 3 figures, file espcrc1.sty include

Tests of silicon sensors for the CMS pixel detector

The tracking system of the CMS experiment, currently under construction at the Large Hadron Collider (LHC) at CERN (Geneva, Switzerland), will include a silicon pixel detector providing three spacial measurements in its final configuration for tracks produced in high energy pp collisions. In this paper we present the results of test beam measurements performed at CERN on irradiated silicon pixel sensors. Lorentz angle and charge collection efficiency were measured for two sensor designs and at various bias voltages.Comment: Talk presented at 6th International Conference on Large Scale Applications and Radiation Hardness of Semiconductor Detectors, September 29-October 1, 2003, Firenze, Italy. Proceedings will be published in Nuclear Instr. & Methods in Phys. Research, Section

Why the high lying glueball does not mix with the neighbouring f0f_0

Chiral symmetry restoration in high-lying hadron spectra implies that hadrons which belong to different irreducible representations of the parity-chiral group cannot mix. This explains why the $f_0(2102 \pm 13)$, which was suggested to be a glueball, and hence must belong to the scalar (0,0) representation of the chiral group, cannot mix with the neighbouring $f_0(2040 \pm 38)$, which was interpreted as a $n\bar n$ state, and that belongs to the $(1/2,1/2)$ representation of the chiral group. If confirmed, then we have an access to a "true" glueball of QCD.Comment: 4 pages, LaTeX, final version, Eur. Phys. J. A 19 (2004) 15