Search

We report new constraints on light dark matter (DM) boosted by blazars using the 205.4 kg day data from the CDEX-10 experiment located at the China Jinping Underground Laboratory. Two representative blazars, TXS 0506+56 and BL Lacertae are studied. The results derived from TXS 0506+56 exclude DM-nucleon elastic scattering cross sections from $4.6\times 10^{-33}\ \rm cm^2$ to $1\times10^{-26}\ \rm cm^2$ for DM masses between 10 keV and 1 GeV, and the results derived from BL Lacertae exclude DM-nucleon elastic scattering cross sections from $2.4\times 10^{-34}\ \rm cm^2$ to $1\times10^{-26}\ \rm cm^2$ for the same range of DM masses. The constraints correspond to the best sensitivities among solid-state detector experiments in the sub-MeV mass range., Comment: 7 pages, 4 figures

Dark matter (DM) is a major constituent of the Universe. However, no definite evidence of DM particles (denoted as ``$\chi$") has been found in DM direct detection (DD) experiments to date. There is a novel concept of detecting $\chi$ from evaporating primordial black holes (PBHs). We search for $\chi$ emitted from PBHs by investigating their interaction with target electrons. The examined PBH masses range from 1$\times$10$^{15}$ to 7$\times$10$^{16}$ g under the current limits of PBH abundance $f_{PBH}$. Using 205.4 kg$\cdot$day data obtained from the CDEX-10 experiment conducted in the China Jinping Underground Laboratory, we exclude the $\chi$--electron ($\chi$--$e$) elastic-scattering cross section $\sigma_{\chi e} \sim 5\times10^{-29}$ cm$^2$ for $\chi$ with a mass $m_{\chi}\lesssim$ 0.1 keV from our results. With the higher radiation background but lower energy threshold (160 eV), CDEX-10 fill a part of the gap in the previous work. If ($m_{\chi}$, $\sigma_{\chi e}$) can be determined in the future, DD experiments are expected to impose strong constraints on $f_{PBH}$ for large $M_{PBH}$s., Comment: 9 pages, 6 figures, 3 tables. Version updated to match SCPMA version

Recently a dark matter-electron (DM-electron) paradigm has drawn much attention. Models beyond the standard halo model describing DM accelerated by high energy celestial bodies are under intense examination as well. In this Letter, a velocity components analysis (VCA) method dedicated to swift analysis of accelerated DM-electron interactions via semiconductor detectors is proposed and the first HPGe detector-based accelerated DM-electron analysis is realized. Utilizing the method, the first germanium based constraint on sub-GeV solar reflected DM-electron interaction is presented with the 205.4 kg$\cdot$day dataset from the CDEX-10 experiment. In the heavy mediator scenario, our result excels in the mass range of 5$-$15 keV/$c^2$, achieving a 3 orders of magnitude improvement comparing with previous semiconductor experiments. In the light mediator scenario, the strongest laboratory constraint for DM lighter than 0.1 MeV/$c^2$ is presented. The result proves the feasibility and demonstrates the vast potential of the VCA technique in future accelerated DM-electron analyses with semiconductor detectors., Comment: 7 pages, 4 figures. Version updated to match PRL version

CDEX-50 is a next-generation project of the China Dark Matter Experiment (CDEX) that aims to search for dark matter using a 50-kg germanium detector array. This paper comprises a thorough summary of the CDEX-50 dark matter experiment, including an investigation of potential background sources and the development of a background model. Based on the baseline model, the projected sensitivity of weakly interacting massive particle (WIMP) is also presented. The expected background level within the energy region of interest, set to 2--2.5 keVee, is $\sim$0.01 counts keVee$^{-1}$ kg$^{-1}$ day$^{-1}$. At 90\% confidence level, the expected sensitivity to spin-independent WIMP-nucleon couplings is estimated to reach a cross-section of 5.1 $\times$ 10$^{-45}$ cm$^{2}$ for a WIMP mass of 5 GeV/c$^{2}$ with an exposure objective of 150 kg$\cdot$year and an analysis threshold of 160 eVee. This science goal will correspond to the most sensitive results for WIMPs with a mass of 2.2--8 GeV/c$^{2}$., Comment: 12 pages, 11 figures. Version updated to match JCAP version

We operated a p-type point contact high purity germanium (PPCGe) detector (CDEX-1B, 1.008 kg) in the China Jinping Underground Laboratory (CJPL) for 500.3 days to search for neutrinoless double beta ($0\nu\beta\beta$) decay of $^{76}$Ge. A total of 504.3 kg$\cdot$day effective exposure data was accumulated. The anti-coincidence and the multi/single-site event (MSE/SSE) discrimination methods were used to suppress the background in the energy region of interest (ROI, 1989$-$2089 keV for this work) with a factor of 23. A background level of 0.33 counts/(keV$\cdot$kg$\cdot$yr) was realized. The lower limit on the half life of $^{76}$Ge $0\nu\beta\beta$ decay was constrained as $T_{1/2}^{0\nu}\ > \ {1.0}\times 10^{23}\ \rm yr\ (90\% \ C.L.)$, corresponding to the upper limits on the effective Majorana neutrino mass: $\langle m_{\beta\beta}\rangle < $3.2$-$7.5$\ \mathrm{eV}$., Comment: 11 pages, 12 figures, 2 tables. Version updated to match CPC version

We present novel constraints on boosted light dark matter particles (denoted as ``$\chi$'') from evaporating primordial black holes (PBHs) using 205.4 kg$\cdot$day data from the China Jinping Underground Laboratory's CDEX-10 p-type point contact germanium detector with a 160 eVee analysis threshold. $\chi$ from PBHs with masses ranging from 1$\times$10$^{15}$ g to 7$\times$10$^{16}$ g are searched in this work. In the presence of PBH abundance compatible with present bounds, our result excludes the $\chi$-nucleon elastic-scattering cross section region from 3.4$\times$10$^{-32}$ cm$^{2}$ to 2.3$\times$10$^{-29}$ cm$^{2}$ for $\chi$ of 1 keV to 24 MeV from PBHs with masses of 5$\times$10$^{15}$ g, as well as from 1.1$\times$10$^{-28}$ cm$^{2}$ to 7.6$\times$10$^{-28}$ cm$^{2}$ for $\chi$ of 1 keV to 0.6 MeV from PBHs with masses of 7$\times$10$^{16}$ g. If the $\chi$-nucleon elastic-scattering cross section can be determined in the future, the abundance of PBHs may be severely constrained by $\chi$ evaporation. With the lower threshold (160 eVee) of the CDEX-10 experiment compared to the previously used experiments, this work allows for a better reach at soft spectra produced by heavier PBHs, which demonstrates the vast potential of such a technical route to pursue $\chi$ from larger PBHs with a low threshold., Comment: 8 pages, 6 figures. Version updated to match PRD version

We investigate exotic neutrino interactions using the 205.4 kg$\cdot$day dataset from the CDEX-10 experiment at the China Jinping Underground Laboratory. New constraints on the mass and couplings of new gauge bosons are presented. Two nonstandard neutrino interactions are considered: a $U(1)_{B-L}$ gauge-boson-induced interaction between an active neutrino and electron/nucleus, and a dark-photon-induced interaction between a sterile neutrino and electron/nucleus via kinetic mixing with a photon. This work probes an unexplored parameter space involving sterile neutrino coupling with a dark photon. New laboratory limits are derived on dark photon masses below $1~{\rm eV}/c^{2}$ at some benchmark values of $\Delta m_{41}^{2}$ and $g^{\prime2}{\rm{sin}}^{2}2\theta_{14}$., Comment: 6 pages, 4 figures. Version updated to match PRD version

A search for exotic dark matter (DM) in the sub-GeV mass range has been conducted using 205 kg$\cdot$day data taken from a p-type point contact germanium detector of CDEX-10 experiment at China Jinping underground laboratory. New low-mass dark matter searching channels, neutral current fermionic DM absorption ($\chi+A\rightarrow \nu+A$) and DM-nucleus 3$\rightarrow$2 scattering ($\chi+\chi+A\rightarrow \phi+A$), have been analyzed with an energy threshold of 160 eVee. No significant signal was found. Thus new limits on the DM-nucleon interaction cross section are set for both models at sub-GeV DM mass region. A cross section limit for the fermionic DM absorption is set to be $\rm 2.5\times 10^{-46} cm^2$(90\% C.L.) at DM mass of 10 MeV/c$^2$. For the DM-nucleus 3$\rightarrow$2 scattering scenario, limits are extended to DM mass of 5 MeV/c$^2$ and 14 MeV/c$^2$ for the massless dark photon and bound DM final state, respectively., Comment: 5 pages, 7 figures

We present improved germanium-based constraints on sub-GeV dark matter via dark matter--electron ($\chi$-$e$) scattering using the 205.4 kg$\cdot$day dataset from the CDEX-10 experiment. Using a novel calculation technique, we attain predicted $\chi$-$e$ scattering spectra observable in high-purity germanium detectors. In the heavy mediator scenario, our results achieve 3 orders of magnitude of improvement for $m_{\chi}$ larger than 80 MeV/c$^2$ compared to previous germanium-based $\chi$-$e$ results. We also present the most stringent $\chi$-$e$ cross-section limit to date among experiments using solid-state detectors for $m_{\chi}$ larger than 90 MeV/c$^2$ with heavy mediators and $m_{\chi}$ larger than 100 MeV/c$^2$ with electric dipole coupling. The result proves the feasibility and demonstrates the vast potential of a new $\chi$-$e$ detection method with high-purity germanium detectors in ultralow radioactive background., Comment: 6 pages, 3 figures. Version updated to match PRL version

A natural broad energy germanium (BEGe) detector is operated in the China Jinping Underground Laboratory (CJPL) for a feasibility study of building the next generation experiment of the neutrinoless double-beta (0{$\nu\beta\beta$}) decay of $^{76}$Ge. The setup of the prototype facility, characteristics of the BEGe detector, background reduction methods, and data analysis are described in this paper. A background index of 6.4$\times$10$^{-3}$ counts/(keV$\cdot$kg$\cdot$day) is achieved and 1.86 times lower than our previous result of the CDEX-1 detector. No signal is observed with an exposure of 186.4 kg$\cdot$day, thus a limit on the half life of $^{76}$Ge 0$\nu\beta\beta$ decay is set at T$_{1/2}^{0\nu}$ $>$ 5.62$\times$10$^{22}$ yr at 90% C.L.. The limit corresponds to an effective Majorana neutrino mass in the range of 4.6 $\sim$ 10.3 eV, dependent on the nuclear matrix elements., Comment: 10 pages, 15 figures

We present new constraints on light dark matter boosted by cosmic rays (CRDM) using the 205.4 kg day data of the CDEX-10 experiment conducted at the China Jinping Underground Laboratory. The Monte Carlo simulation package CJPL\_ESS was employed to evaluate the Earth shielding effect. Several key factors have been introduced and discussed in our CRDM analysis, including the contributions from heavier CR nuclei than proton and helium, the inhomogeneity of CR distribution, and the impact of the form factor in the Earth attenuation calculation. Our result excludes the dark matter--nucleon elastic scattering cross-section region from $1.7\times 10^{-30}$ to $10^{-26}~\rm cm^2$ for dark matter of 10 keV$/c^2$ to 1 GeV$/c^2$., Comment: 9 pages, 7 figures. Version updated to match PRD version

Dark matter direct detection experiments mostly operate at deep underground laboratories. It is necessary to consider shielding effect of the Earth, especially for dark matter particles interacting with a large cross section. We analyzed and simulated the Earth shielding effect for dark matter at the China Jinping Underground Laboratory (CJPL) with a simulation package, CJPL Earth Shielding Simulation code (CJPL\_ESS), which is applicable to other underground locations. The further constraints on the $\chi$-N cross section exclusion regions are derived based on the studies with CDEX experiment data., Comment: 8 pages, 8 figures, 2 tables. Version updated to match PRD version

We present weakly interacting massive particles (WIMPs) search results performed using two approaches of effective field theory from the China Dark Matter Experiment (CDEX), based on the data from both CDEX-1B and CDEX-10 stages. In the nonrelativistic effective field theory approach, both time-integrated and annual modulation analyses were used to set new limits for the coupling of WIMP-nucleon effective operators at 90% confidence level (C.L.) and improve over the current bounds in the low $m_{\chi}$ region. In the chiral effective field theory approach, data from CDEX-10 were used to set an upper limit on WIMP-pion coupling at 90% C.L. We for the first time extended the limit to the $m_{\chi}<$ 6 GeV/$c^2$ region., Comment: version accepted by Science China-PMA, 8 pages, 8 figures

We present the improved constraints on couplings of solar axions and more generic bosonic dark matter particles using 737.1 kg-days of data from the CDEX-1B experiment. The CDEX-1B experiment, located at the China Jinping Underground Laboratory, primarily aims at the direct detection of weakly interacting massive particles using a p-type point-contact germanium detector. We adopt the profile likelihood ratio method for analysis of data in the presence of backgrounds. An energy threshold of 160 eV was achieved, much better than the 475 eV of CDEX-1A with an exposure of 335.6 kg-days. This significantly improves the sensitivity for the bosonic dark matter below 0.8 keV among germanium detectors. Limits are also placed on the coupling $g_{Ae} < 2.48 \times 10^{-11}$ from Compton, bremsstrahlung, atomic-recombination and de-excitation channels and $g^{eff}_{AN} \times g_{Ae} < 4.14 \times 10^{-17}$ from a $^{57}$Fe M1 transition at 90\% confidence level., Comment: version accepted by PRD, 9 pages, 11 figures

We report constraints on the dark photon effective kinetic mixing parameter (${\kappa}$) with data taken from two ${p}$-type point-contact germanium detectors of the CDEX-10 experiment at the China Jinping Underground Laboratory. The 90\% confidence level upper limits on ${\kappa}$ of solar dark photon from 205.4 kg-day exposure are derived, probing new parameter space with masses (${m_V}$) from 10 to 300 eV/${c^2}$ in direct detection experiments. Considering dark photon as the cosmological dark matter, limits at 90\% confidence level with ${m_V}$ from 0.1 to 4.0 keV/${c^2}$ are set from 449.6 kg-day data, with a minimum of ${\rm{\kappa=1.3 \times 10^{-15}}}$ at ${\rm{m_V=200\ eV/c^2}}$., Comment: 5 pages, 6 figures

We report results on the searches of weakly interacting massive particles (WIMPs) with sub-GeV masses ($m_{\chi}$) via WIMP-nucleus spin-independent scattering with Migdal effect incorporated. Analysis on time-integrated (TI) and annual modulation (AM) effects on CDEX-1B data are performed, with 737.1 kg$\cdot$day exposure and 160 eVee threshold for TI analysis, and 1107.5 kg$\cdot$day exposure and 250 eVee threshold for AM analysis. The sensitive windows in $m_{\chi}$ are expanded by an order of magnitude to lower DM masses with Migdal effect incorporated. New limits on $\sigma_{\chi N}^{\rm SI}$ at 90\% confidence level are derived as $2\times$10$^{-32}\sim7\times$10$^{-35}$ $\rm cm^2$ for TI analysis at $m_{\chi}\sim$ 50$-$180 MeV/$c^2$, and $3\times$10$^{-32}\sim9\times$10$^{-38}$ $\rm cm^2$ for AM analysis at $m_{\chi}\sim$75 MeV/$c^2-$3.0 GeV/$c^2$., Comment: 5 pages, 4 figures

We present results on light weakly interacting massive particle (WIMP) searches with annual modulation (AM) analysis on data from a 1-kg mass $p$-type point-contact germanium detector of the CDEX-1B experiment at the China Jinping Underground Laboratory. Datasets with a total live time of 3.2 yr within a 4.2 yr span are analyzed with analysis threshold of 250 eVee. Limits on WIMP-nucleus (${\chi}$-$N$) spin-independent cross sections as function of WIMP mass ($m_{\chi}$) at 90\% confidence level (C.L.) are derived using the dark matter halo model. Within the context of the standard halo model, the 90\% C.L. allowed regions implied by the DAMA/LIBRA and CoGeNT AM-based analysis are excluded at $>$99.99\% and 98\% C.L., respectively. These results correspond to the best sensitivity at $m_{\chi}$$<$6$~{\rm GeV}/c^2$ among WIMP AM measurements to date., Comment: 5 pages, 4 figures

The CDEX-10 experiment searches for light weakly-interacting massive particles, a form of dark matter, at the China JinPing underground laboratory, where approximately 10 kg of germanium detectors are arranged in an array and immersed in liquid nitrogen. Herein, we report on the experimental apparatus, detector characterization, and spectrum analysis of one prototype detector. Owing to the higher rise-time resolution of the CDEX-10 prototype detector as compared with CDEX-1B, we identified the origin of an observed category of extremely fast events. For data analysis of the CDEX-10 prototype, we introduced and applied an improved bulk/surface event discrimination method. The results of the new method were compared to those of the CDEX-1B spectrum. Both sets of results showed good consistency in the 0--12 keVee energy range, except for the 8.0 keV K-shell X-ray peak from the external copper., Comment: version accepted by SCPMA, 8 pages, 11 figures and 2 tables

We report the first results of a light weakly interacting massive particles (WIMPs) search from the CDEX-10 experiment with a 10 kg germanium detector array immersed in liquid nitrogen at the China Jinping Underground Laboratory with a physics data size of 102.8 kg day. At an analysis threshold of 160 eVee, improved limits of 8 $\times 10^{-42}$ and 3 $\times 10^{-36}$ cm$^{2}$ at a 90\% confidence level on spin-independent and spin-dependent WIMP-nucleon cross sections, respectively, at a WIMP mass ($m_{\chi}$) of 5 GeV/${c}^2$ are achieved. The lower reach of $m_{\chi}$ is extended to 2 GeV/${c}^2$., Comment: 5 pages, 4 figures

We report results of a search for light weakly interacting massive particle (WIMP) dark matter from the CDEX-1 experiment at the China Jinping Underground Laboratory (CJPL). Constraints on WIMP-nucleon spin-independent (SI) and spin-dependent (SD) couplings are derived with a physics threshold of 160 eVee, from an exposure of 737.1 kg-days. The SI and SD limits extend the lower reach of light WIMPs to 2 GeV and improve over our earlier bounds at WIMP mass less than 6 GeV., Comment: 10 pages, 10 figures

We report the results of searches for solar axions and galactic dark matter axions or axion-like particles with CDEX-1 experiment at the China Jinping Underground Laboratory, using 335.6 kg-days of data from a p-type point-contact germanium detector. The data are compatible with the background model and no excess signals are observed. Limits of solar axions on the model independent coupling $g_{Ae}<2.5\times10^{-11}$ from Compton, bremsstrahlung, atomic-recombination and deexcitation channel and $g^{\text{eff}}_{AN}\times g_{Ae}<6.1\times10^{-17}$ from $^{57}$Fe M1 transition at 90 % confidence level are derived. Within the framework of the DFSZ and KSVZ models, our results exclude the axion mass heavier than 0.9 eV/c$^{2}$ and 173 eV/c$^{2}$, respectively. The derived constraints for dark matter axions below 1 keV improves over the previous results., Comment: 8 pages, 8 figures

The CDEX-1 experiment conducted a search of low-mass (< 10 GeV/c2) Weakly Interacting Massive Particles (WIMPs) dark matter at the China Jinping Underground Laboratory using a p-type point-contact germanium detector with a fiducial mass of 915 g at a physics analysis threshold of 475 eVee. We report the hardware set-up, detector characterization, data acquisition and analysis procedures of this experiment. No excess of unidentified events are observed after subtraction of known background. Using 335.6 kg-days of data, exclusion constraints on the WIMP-nucleon spin-independent and spin-dependent couplings are derived., Comment: 12 pages, 19 figures

The icosahedra boron chain and three icosahedra sheets (with {\alpha}, {\delta}4, and {\delta}6 symmetries), constructed by the icosahedra B12, have been obtained as new members of boron family using a highly efficient molecular dynamics scheme based on a transferable and reliable semi-empirical Hamiltonian. The icosahedral B12 in the icosahedra chain is slightly elongated along the china direction and directly bonded each other with the two-center covalent bonds. A deformation of the icosahedra B12 was also found in the two-dimensional icosahedra sheets. In addition to the three-center bonding nature inside the icosahedra B12, there are two types of directional inter-icosahedra bonds in the icosahedra sheet structures, one is the single strong covalent bond, and the other is a pair of the weak covalent {\delta} bonds. In contrast to the boron monolayer, there is no buckling found in these icosahedra sheets. The deformation of the icosahedra B12 and the special bonding nature in these new icosahedra structures induce the energy band gap of 0.74 eV in the icosahedra chain, 0.52 eV in the icosahedra {\delta}6 sheet, 0.39 eV in the icosahedra {\delta}4 sheet, and the gapless in the icosahedra {\alpha} sheet, respectively. The energy barrier per atom from the icosahedra {\delta}6 sheet to the icosahedra {\alpha} sheet is estimated to be 0.17 eV while it is estimated as 0.38 eV from the icosahedra {\delta}6 sheet to the icosahedra {\delta}4 sheet and 0.27 eV from the icosahedra {\alpha} sheet to the icosahedra {\delta}4 sheet, respectively. Such high energy barriers indicate that these icosahedra sheets are relatively stable., Comment: 27 pages, 7 figures

A highly efficient semi-empirical Hamiltonian has been developed and applied to model the compact boron clusters with the intermediate size. The Hamiltonian, in addition to the inclusion of the environment-dependent interactions and electron-electron correlations with the on-site charge calculated self-consistently, has contained the environment-dependent excitation orbital energy to take into account the atomic aggregation effect on the atomic orbitals. The Hamiltonian for boron has successfully characterized the electron deficiency of boron and captured the complex chemical bonding in various boron allotropes including the planer and quasi-planer, the convex, the ring, the icosahedra, the fullerene-like clusters, the two-dimensional monolayer sheets, and the alpha boron bulk, demonstrating its transferability, robustness, reliability, and has the predict power. The Hamiltonian has been applied to explore the existence of the compact structure of boron clusters with the intermediate size. Over 230 compact clusters including the random, the rhombohedra, and the spherical icosahedra structures are obtained with the size up to 768 atoms. It has been found that, energetically, clusters containing most compacted icosahedra B12 balls (i.e., the body-like rhombohedra clusters and trimmed spherical cut icosahedra clusters) are the most stable for large size (Natom >200) of boron clusters, while the spherical cut icosahedra, random structures, and cage-like boron clusters are competitive for the small or intermediate size (24 < Natom <200) of boron clusters., Comment: 29 pages, 5 tables, and 10 figures

PandaX is a large upgradable liquid-xenon detector system that can be used for both direct dark-matter detection and $^{136}$Xe double-beta decay search. It is located in the Jinping Deep-Underground Laboratory in Sichuan, China. The detector operates in dual-phase mode, allowing detection of both prompt scintillation, and ionization charge through proportional scintillation. The central time projection chamber will be staged, with the first stage accommodating a target mass of about 120\,kg. In stage II, the target mass will be increased to about 0.5\,ton. In the final stage, the detector can be upgraded to a multi-ton target mass. In this paper a detailed description of the stage-I detector design and performance results established during the commissioning phase is presented., Comment: 28 pages, 23 figures

We report results of a search for light Dark Matter WIMPs with CDEX-1 experiment at the China Jinping Underground Laboratory, based on 53.9 kg-days of data from a p-type point-contact germanium detector enclosed by a NaI(Tl) crystal scintillator as anti-Compton detector. The event rate and spectrum above the analysis threshold of 475 eVee are consistent with the understood background model. Part of the allowed regions for WIMP-nucleus coherent elastic scattering at WIMP mass of 6-20 GeV are probed and excluded. Independent of interaction channels, this result contradicts the interpretation that the anomalous excesses of the CoGeNT experiment are induced by Dark Matter, since identical detector techniques are used in both experiments., Comment: 5 pages, 5 figures

The China Dark Matter Experiment reports results on light WIMP dark matter searches at the China Jinping Underground Laboratory with a germanium detector array with a total mass of 20 g. The physics threshold achieved is 177 eVee ("ee" represents electron equivalent energy) at 50% signal efficiency. With 0.784 kg-days of data, exclusion region on spin-independent coupling with the nucleon is derived, improving over our earlier bounds at WIMP mass less than 4.6 GeV., Comment: 8 pages, 13 figures, 2 tables. To be published in Phys. Rev. D

The China Dark matter Experiment collaboration reports the first experimental limit on WIMP dark matter from 14.6 kg-day of data taken with a 994 g p-type point-contact germanium detector at the China Jinping underground Laboratory where the rock overburden is more than 2400 m. The energy threshold achieved was 400 eVee. According to the 14.6 kg-day live data, we placed the limit of N= 1.75 * 10^{-40} cm^{2} at 90% confidence level on the spin-independent cross-section at WIMP mass of 7 GeV before differentiating bulk signals from the surface backgrounds., Comment: 5 pages, 5 figures

The electron paramagnetic resonance (EPR) g factors g_x, g_y and g_z of the orthorhombic Cu^{2+}(1) site in fresh PrBa_{2}Cu_{3}O_{6+x} powders are theoretically investigated using the perturbation formulas of the g factors for a 3d^9 ion under orthorhombically elongated octahedra. The local orthorhombic distortion around the Cu^{2+}(1) site due to the Jahn-Teller effect is described by the orthorhombic field parameters from the superposition model. The [CuO6]^{10-} complex is found to experience an axial elongation of about 0.04 {\AA} along c axis and the relative bond length variation of about 0.09 {\AA} along a and b axes of the Jahn-Teller nature. The theoretical results of the g factors based on the above local structure are in reasonable agreement with the experimental data., Comment: 6 pages, 1 figure

The EPR parameters g factors and the superhyperfine parameters for the tetrahedral [FeX_4]^- clusters in AgX (X=Cl, Br) are theoretically investigated from the perturbation formulas of these parameters for a 3d^5 ion under tetrahedra by considering both the crystal-field and charge transfer contributions. The related model parameters are quantitatively determined from the cluster approach in a uniform way. The g-shift \Delta g (=g-g_s, where g_s\approx 2.0023 is the spin only value) from the charge transfer contribution is opposite (positive) in sign and much larger in magnitude as compared with that from the crystal-field one. The importance of the charge transfer contribution increases rapidly with increasing the covalency and the spin-orbit coupling coefficient of the ligand and thus exhibits the order of AgCl

The 63Cu Knight shifts and g factors for the normal state of YBa2Cu3O7 in tetragonal phase are theoretically studied in a uniform way from the high (fourth-) order perturbation formulas of these parameters for a 3d9 ion under tetragonally elongated octahedra. The calculations are quantitatively correlated with the local structure of the Cu2+(2) site in YBa2Cu3O7. The theoretical results show good agreement with the observed values, and the improvements are achieved by adopting fewer adjustable parameters as compared to the previous works. It is found that the significant anisotropy of the Knight shifts is mainly attributed to the anisotropy of the g factors due to the orbital interactions., Comment: 5 pages

Through a careful modeling of interactions, collisions, and the catalytic behavior, one can obtain important information about the initial stage of growth of single-wall carbon nanotubes (SWCNTs), where a state-of-the-art semi-empirical Hamiltonian [Phys. Rev. B, 74, 155408 (2006)] is used to model the interaction between carbon atoms. The metal catalyst forming a supersaturated metal-alloy droplet is represented by a jellium, and the effect of collisions between the carbon atoms and the catalyst is captured by charge transfers between the jellium and the carbon. Starting from carbon clusters in different initial configurations (e.g., random structures, cage structures, bulk-cut spherical clusters, etc.), we anneal them to different temperatures. These simulations are performed with clusters placed in the jellium as well as in vacuum. We find that, in the presence of jellium, and for an optimal charge transfer of ~ 0.1 e-0.2 e, open cage structures (and some elongated cage structures) are formed, which may be viewed as precursors to the growth of SWCNTs. We will also discuss the implications of a spherical boundary on the nucleation of a SWCNT., Comment: 30 pages and 9 figures

We have carried out an extensive search for the SiC Bucky-diamond structure to confirm not only that a pair of Si and C atoms can form sp2- as well as sp3-type bonds but also that these two types of bonds can co-exist in the same SiC-based structure. The successful and surprising discovery of the SinCm Bucky-diamond structure at the specific composition of n=68 and m=79 is the result of the relaxation of the truncated bulk 3C-SiC network to yield a SinCm cluster with m +n=147. It highlights the important role played by the composition in determining the structure and hence other properties of SiC-based nano-structures. We have also shed light on the mechanism behind the formation of the Bucky-diamond structure. The formation process is initiated by the induced bonds between pairs of surface carbon atoms of the initial configuration of the Si68C79 cluster obtained by truncating bulk 3C-SiC network. This action then continuously incorporates atoms in the six outer shells of the Si68C79 clusters to form the 112-atom Fullerene shell through nearest neighbor Si-C interactions. Because the 35-atom inner core with five completely filled shells only interacts weakly with the Fullerene shell through the six atoms on its "surface", the diamond-like inner core is barely perturbed and is suspended inside the Fullerene shell. We have also suggested a likely route of synthesizing the SiC Bucky-diamond structure based on the result of our simulation., Comment: J. Chem. Phys. 2011

The spin Hamiltonian parameters for the two Cu$^{2+}$ centers $A1$ and $A2$ in the calcined catalysts CuO-ZnO are theoretically investigated using the high order perturbation formulas of these parameters for a $3d^{9}$ ion in tetragonally elongated octahedra. In the above formulas, the tetragonal field parameters $Ds$ and $Dt$ are determined from the superposition model, by considering the relative axial elongation of the oxygen octahedron around the Cu$^{2+}$ due to the Jahn-Teller effect. Based on the calculations, the relative elongation ratios of about 5% and 3% are obtained for the tetragonal Cu$^{2+}$ centers $A1$ and $A2$, respectively. The theoretical spin Hamiltonian parameters are in good agreement with the observed values for both systems. The larger axial elongation in center $A1$ is ascribed to the more significant low symmetrical (tetragonal) distortion of the Jahn-Teller effect. The local structures characterized by the above axial elongations are discussed., Comment: 6 pages

(Abridged) Spitzer data at 24, 70, and 160 micron and ground-based H-alpha images are analyzed for a sample of 189 nearby star-forming and starburst galaxies to investigate whether reliable star formation rate (SFR) indicators can be defined using the monochromatic infrared dust emission centered at 70 and 160 micron. We compare recently published recipes for SFR measures using combinations of the 24 micron and observed H-alpha luminosities with those using 24 micron luminosity alone. From these comparisons, we derive a reference SFR indicator for use in our analysis. Linear correlations between SFR and the 70 and 160 micron luminosity are found for L(70)>=1.4x10^{42} erg/s and L(160)>=2x10^{42} erg/s, corresponding to SFR>=0.1-0.3 M_sun/yr. Below those two luminosity limits, the relation between SFR and 70 micron (160 micron) luminosity is non-linear and SFR calibrations become problematic. The dispersion of the data around the mean trend increases for increasing wavelength, becoming about 25% (factor ~2) larger at 70 (160) micron than at 24 micron. The increasing dispersion is likely an effect of the increasing contribution to the infrared emission of dust heated by stellar populations not associated with the current star formation. The non-linear relation between SFR and the 70 and 160 micron emission at faint galaxy luminosities suggests that the increasing transparency of the interstellar medium, decreasing effective dust temperature, and decreasing filling factor of star forming regions across the galaxy become important factors for decreasing luminosity. The SFR calibrations are provided for galaxies with oxygen abundance 12+Log(O/H)>8.1. At lower metallicity the infrared luminosity no longer reliably traces the SFR because galaxies are less dusty and more transparent., Comment: 69 pages, 19 figures, 2 tables; accepted for publication on ApJ

The survey description and the near-, mid-, and far-infrared flux properties are presented for the 258 galaxies in the Local Volume Legacy (LVL). LVL is a Spitzer Space Telescope legacy program that surveys the local universe out to 11 Mpc, built upon a foundation of ultraviolet, H-alpha, and HST imaging from 11HUGS (11 Mpc H-alpha and Ultraviolet Galaxy Survey) and ANGST (ACS Nearby Galaxy Survey Treasury). LVL covers an unbiased, representative, and statistically robust sample of nearby star-forming galaxies, exploiting the highest extragalactic spatial resolution achievable with Spitzer. As a result of its approximately volume-limited nature, LVL augments previous Spitzer observations of present-day galaxies with improved sampling of the low-luminosity galaxy population. The collection of LVL galaxies shows a large spread in mid-infrared colors, likely due to the conspicuous deficiency of 8um PAH emission from low-metallicity, low-luminosity galaxies. Conversely, the far-infrared emission tightly tracks the total infrared emission, with a dispersion in their flux ratio of only 0.1 dex. In terms of the relation between infrared-to-ultraviolet ratio and ultraviolet spectral slope, the LVL sample shows redder colors and/or lower infrared-to-ultraviolet ratios than starburst galaxies, suggesting that reprocessing by dust is less important in the lower mass systems that dominate the LVL sample. Comparisons with theoretical models suggest that the amplitude of deviations from the relation found for starburst galaxies correlates with the age of the stellar populations that dominate the ultraviolet/optical luminosities., Comment: Accepted for publication in ApJ; Figures 1,8,9 provided as jpegs

The structural optimization and energetics studies of SiC graphitic-like structures have been investigated theoretically in the context of formations of stable graphitic-like layer structures, single- and multi-walled nanotubes using the DFT-based Vienna ab-inito simulation package. The bonding nature of atoms in the optimized structures has been examined using a local analysis technique based on a self-consistent and environment-dependent semi-empirical Hamiltonian. Results of our studies reveal that stabilized SiC graphitic-like layer structures possess the sp2 bonding nature, different from the sp3 bonding nature in bulk SiC. Such flexibility in bonding configurations between Si and C atoms holds the possibility for a wide range of stable SiC-based structures, similar to those for carbon-based structures. In the case of SiC-based nanotubes, we have calculated quantities such as the strain energy, the degree of buckle in the cylindrical shell, and bond charges between Si and C atoms, to obtain an understanding of the optimized structures. The optimized interlayer spacing of SiC graphitic-like multilayer sheets has been found to depend on the ordering of atoms in different layers of the SiC graphitic-like structure (0.37 nm for the Si-C sequence of bilayer arrangement versus 0.48 nm for either the Si-Si or the C-C sequence of bilayer arrangement). These observations may be attributed to the Coulomb interactions due to the charge redistribution among Si and C atoms. On the other hand, the existence of two different ranges of interlayer separation in SiC double-walled nanotubes (0.38 nm for zigzag and 0.48 nm for armchair) is found to be related to whether the dominant interlayer neighbors are of the Si-C type or the Si-Si and C-C types., Comment: 29 pages with 6 figures

A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters with faceted termination) in the range of d < 5 nm has been carried out using a semi-empirical method based on a self-consistent and environment-dependent/linear combination of atomic orbital (SCED-LCAO) Hamiltonian. It was found that among these nanostructures with the same diameter, fullerenes are still the most stable structure, in contrast to the icosahedral cluster being the ground state structure for a series of discrete n values for other tetravalent clusters. The transformations from a bucky-diamond structure to an onion structure, or to a cage structure, or from an onion structure to a cage structure have been observed using a finite temperature molecular dynamics scheme based on the SCED-LCAO Hamiltonian. It was also found that the size-dependence of the HOMO-LUMO gap of fullerene shows an oscillation as a function of its diameter (d). Such oscillation is associated with the symmetry of the fullerene, and the magnitude of oscillation appears to decrease as its size increases., Comment: 24 pages, 4 figures, and 3 tables

Our study of the adsorption of oxygen molecules on individual semiconductiong single-walled carbon nanotubes at ambient conditions reveals that the adsorption is physisorption, that the resistance without O2 increases by ~two orders of magnitude as compared to that with O2, and that the sensitive response is due to the pinning of the Fermi level near the top of the valence band of the tube resulting from impurity states of O2 appearing above the valence band., Comment: 16 pages, 4 figures

A reliable semi-empirical Hamiltonian for materials simulations must allow electron screening and charge redistribution effects. Using the framework of linear combination of atomic orbitals (LCAO), a self-consistent and environment-dependent (SCED) Hamiltonian has been constructed for quantum mechanics based simulations of materials. This Hamiltonian contains environment-dependent multi-center interaction terms and electron-electron correlation terms that allow electron screening and charge-redistribution effects. As a case study, we have developed the SCED/LCAO Hamiltonian for silicon. The robustness of this Hamiltonian is demonstrated by scrutinizing a variety of different structures of silicon. In particular, we have studied the following: (i) the bulk phase diagrams of silicon, (ii) the structure of an intermediate-size Si71 cluster, (iii) the reconstruction of Si(100) surface, and (iv) the energy landscape for a silicon monomer adsorbed on the reconstructed Si(111)-7x7 surface. The success of the silicon SCED/LCAO Hamiltonian in the above applications, where silicon exists in a variety of different co-ordinations, is a testament to the predictive power of the scheme., Comment: 40 pages, 5 figures, 5 tables

Using an ab-initio molecular dynamics scheme (the Fireball scheme), we determined the equilibrium structure of intermediate size Si_nGe_m (n+m=71) nanoclusters with/without hydrogen passivation on the surface. Due to the strong surface distortion, defect states are found to permeate the energy gap of Si_nGe_m clusters. However, the defect states are removed by adding H atoms on the surface of Si_nGe_m clusters, and the gap opens up to a few eV, indicating a blueshift for photoluminescence. It is also found that the radiative transition between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) states is enhanced by one to two orders of magnitude for Si_nGe_m nanoclusters with respect to the corresponding pure Si clusters. This significant increase of the emission probability is attributed to the strong overlap of HOMO and LUMO wavefunctions that are centered mostly on the Ge atoms., Comment: 6 figures

In this work, we address issues pertinent to the understanding of the structural and electronic properties of Si_{1-x} Ge_{x}alloys, namely, (i) how does the lattice constant mismatch between bulk Si and bulk Ge manifests itself in the alloy system? and (ii) what are the relevant strain release mechanisms? To provide answers to these questions, we have carried out an in-depth study of the changes in the local geometric and electronic structures arising from the strain relaxation in Si_{1-x} Ge_{x} alloys using an ab initio molecular dynamics scheme. The optimized lattice constant, while exhibiting a general trend of linear dependence on the composition (Vegard's law), shows a negative deviation from Vegard's law in the vicinity of x=0.5. We delineate the mechanisms responsible for each one of the above features. We show that the radial-strain relaxation through bond stretching is responsible for the overall trend of linear dependence of the lattice constant on the composition. On the other hand, the negative deviation from Vegard's law is shown to arise from the angular-strain relaxation., Comment: 21 pages, 7 figures