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  • 1
    Online Resource
    Online Resource
    Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
    AIP Publishing ; 2021
    In:  The Journal of Chemical Physics Vol. 155, No. 8 ( 2021-08-28)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 155, No. 8 ( 2021-08-28)
    Abstract: This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/5.0055522
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 2
    Online Resource
    Online Resource
    Structurally manipulating electron-spin polarization via δ-doping in a magnetic nanostructure
    AIP Publishing ; 2013
    In:  Applied Physics Letters Vol. 102, No. 2 ( 2013-01-14)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 102, No. 2 ( 2013-01-14)
    Abstract: We theoretically investigate the control of the electron-spin polarization in a spin filter by a tunalbe δ-doping, where the device and the δ-doping can be realized experimentally by depositing a ferromagnetic stripe on top of semiconductor heterostructure and using molecular beam epitaxy or metal-organic chemical-vapor deposition, respectively. The δ-doping dependent transmission and conductance are numerically calculated for InAs material system. It is shown that both amplitude and sign of electron-spin polarization vary dramatically with the weight and/or the location of the δ-doping. Thus, it is possible to open a new door for effectively manipulating spin-polarized source, and the considered nanostructure can serve as a spin filter with a structurally controllable spin polarization by the δ-doping.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/1.4775761
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2013
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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  • 3
    Online Resource
    Online Resource
    Electron and hole photoemission detection for band offset determination of tunnel field-effect transistor heterojunctions
    AIP Publishing ; 2014
    In:  Applied Physics Letters Vol. 105, No. 21 ( 2014-11-24)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 105, No. 21 ( 2014-11-24)
    Abstract: We report experimental methods to ascertain a complete energy band alignment of a broken-gap tunnel field-effect transistor based on an InAs/GaSb hetero-junction. By using graphene as an optically transparent electrode, both the electron and hole barrier heights at the InAs/GaSb interface can be quantified. For a Al2O3/InAs/GaSb layer structure, the barrier height from the top of the InAs and GaSb valence bands to the bottom of the Al2O3 conduction band is inferred from electron emission whereas hole emissions reveal the barrier height from the top of the Al2O3 valence band to the bottom of the InAs and GaSb conduction bands. Subsequently, the offset parameter at the broken gap InAs/GaSb interface is extracted and thus can be used to facilitate the development of predicted models of electron quantum tunneling efficiency and transistor performance.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/1.4902418
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2014
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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  • 4
    Online Resource
    Online Resource
    Degradation in AlGaN-based UV-C LEDs under constant current stress: A study on defect behaviors
    AIP Publishing ; 2020
    In:  Applied Physics Letters Vol. 116, No. 20 ( 2020-05-18)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 116, No. 20 ( 2020-05-18)
    Abstract: Defect behaviors in the degradation of AlGaN-based UV-C light emitting diodes (LEDs) under constant current stress have been intensively investigated in this work. It is found that both the reduction of the optical power and the increase in the leakage current are derived from the newly generated Ga vacancy (VGa) along dislocation, based on the evidence of a strong “yellow” emission peak at 515 nm in the photoluminescence spectra and an energy level of 0.25–0.38 eV. More importantly, the defect evolution behind it was determined through the deep level transient spectroscopy, secondary ion mass spectrometry measurements, and density functional theory. VGa is found to be generated by the departure of the unintentionally doped Mg from MgGa along dislocation in the Si-doped region. The high activity of the unintentionally doped Mg under electrical stress can be an essential factor in the degradation of UV-C LEDs. This study not only provides an in-depth insight into the electrical stress-induced degradation in UV-C LEDs but also sheds light on the way for fabricating AlGaN-based devices with high reliability.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/5.0010540
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2020
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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  • 5
    Online Resource
    Online Resource
    Product rotational polarization: Stereodynamics of the reaction Cl(2P3/2)+CD4(v=0,j=0)→DCl(v′=0,j′=1)+CD3
    AIP Publishing ; 2000
    In:  The Journal of Chemical Physics Vol. 112, No. 8 ( 2000-02-22), p. 3710-3716
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 112, No. 8 ( 2000-02-22), p. 3710-3716
    Abstract: The angular momentum polarization of the products of the reaction Cl(2P3/2)+CD4(v=0,j=0)→DCl(v′=0,j′=1)+CD3 is calculated via the quasiclassical trajectory method (QCT) based on extended London–Eyring–Polanyi–Sato (LEPS) potential energy surface (PES) at a collision energy of 0.28 eV (6.46 kcal/mol). In the stationary target frame (STF), the rotational alignment factor A0(2)stf has been calculated. In the meantime, we also present four polarization dependent “generalized” differential cross sections (PDDCS) (2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), and (2π/σ)(dσ21−/dωt) in the center of mass frame. Furthermore, the distribution of dihedral angle P(φr), the distribution of angle between k′ and J′, P(θtr), and the angular distribution of product rotational vectors in the form of polar plots in θr and φr are calculated as well. The calculated results are in good agreement with the experimental data.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.480523
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2000
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 6
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    Online Resource
    Simulation of particle size distribution and source term for uranium aerosols based on zinc generated under fire conditions
    AIP Publishing ; 2022
    In:  AIP Advances Vol. 12, No. 1 ( 2022-01-01)
    Details
    In: AIP Advances, AIP Publishing, Vol. 12, No. 1 ( 2022-01-01)
    Abstract: Fire is a typical scenario for nuclear accidents, in which uranium-containing materials will release uranium aerosols. Limited by many aspects, uranium aerosols cannot be used directly to carry out nuclear emergency training and equipment development research under real conditions. Therefore, it is necessary to filter and evaluate available surrogate materials through experiments. In this paper, metallic zinc is used to study the source term and particle size distribution of zinc aerosols under fire conditions, and the feasibility of zinc as a surrogate material for uranium aerosol research is evaluated based on the data of uranium aerosols in the literature. The experimental results show that the mass median aerodynamic diameter obtained by fitting with lognormal distribution is between 0.36 and 0.59 µm. The cumulative mass fraction distribution data are consistent with those given in the literature, indicating that the zinc aerosols generated under fire have a nice simulation effect on uranium aerosols in terms of particle size distribution. As for air release fraction (ARF) and respirable fraction (RF), the experiment of zinc aerosols is greater than that of uranium aerosols, which means the simulation in ARF and RF is not so good.
    Type of Medium: Online Resource
    ISSN: 2158-3226
    URL: Article
    DOI: 10.1063/5.0075705
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2022
    detail.hit.zdb_id: 2583909-3
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  • 7
    Online Resource
    Online Resource
    Magnetic properties and magnetocaloric effects in antiferromagnetic ErTiSi
    AIP Publishing ; 2010
    In:  Journal of Applied Physics Vol. 107, No. 9 ( 2010-05-01)
    Details
    In: Journal of Applied Physics, AIP Publishing, Vol. 107, No. 9 ( 2010-05-01)
    Abstract: Magnetic properties and magnetocaloric effects (MCEs) of the antiferromagnetic (AFM) ErTiSi compound with a Néel temperature TN=46 K are studied by magnetization measurements. Two successive magnetic transitions in the thermomagnetic M-T curves, an AFM-AFM transition followed by an AFM-paramagnetic transition with increasing temperature, are observed. ErTiSi undergoes a field-induced metamagnetic transition from AFM to FM state below TN. A sign change in MCE with increasing temperature or magnetic field in ErTiSi is observed near the critical field. The maximal value of magnetic entropy change ΔSm is −8.9 J/kg K around TN for a field change of 0–5 T. The modest ΔSm as well as no hysteresis loss around TN in ErTiSi may be useful for its application in magnetic refrigeration.
    Type of Medium: Online Resource
    ISSN: 0021-8979 , 1089-7550
    URL: Article
    DOI: 10.1063/1.3365531
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2010
    detail.hit.zdb_id: 220641-9
    detail.hit.zdb_id: 3112-4
    detail.hit.zdb_id: 1476463-5
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  • 8
    Online Resource
    Online Resource
    Blue luminescence from Si+-implanted SiO2 films thermally grown on crystalline silicon
    AIP Publishing ; 1996
    In:  Applied Physics Letters Vol. 68, No. 6 ( 1996-02-05), p. 850-852
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 68, No. 6 ( 1996-02-05), p. 850-852
    Abstract: Si ions were implanted into thermally grown SiO2 films on crystalline Si at an energy of 120 keV and with a dose of 1016 cm−2. Under an ultraviolet excitation of ∼5.0 eV, the implanted films exhibit blue luminescence with a peak of ∼2.7 eV at room temperature. The blue emission is caused by oxygen vacancies in the films.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/1.116554
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1996
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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  • 9
    Online Resource
    Online Resource
    Raman scattering of porous structure formed on C+-implanted silicon
    AIP Publishing ; 1996
    In:  Applied Physics Letters Vol. 68, No. 15 ( 1996-04-08), p. 2091-2093
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 68, No. 15 ( 1996-04-08), p. 2091-2093
    Abstract: Raman spectra of the porous structure with intense blue emission formed on C+-implanted silicon were examined using a 488 nm line of Ar+ laser. A Raman peak with full width at half-maximum of 37 cm−1 was obtained at about 492 cm−1. No Raman signals related to the β-SiC were detected. The experimental result indicates that the porous structure mainly consists of Si nanometer crystallites. The existence of β-SiC precipitates with nanometer sizes may be beneficial to the reduction of crystallite sizes and strengthen the Si skeleton, which will lead to an increase in the energy band gap of Si to the blue light emission. Using a model of phonon confinement, the obtained Raman spectra could be fitted on the basis of Si quantum crystallites and the average crystallite size was estimated to be 1.4 nm.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/1.115594
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1996
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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  • 10
    Online Resource
    Online Resource
    Improved Ohmic confinement induced by multipulse turbulent heating in the Hefei Tokamak-6M
    AIP Publishing ; 1998
    In:  Physics of Plasmas Vol. 5, No. 6 ( 1998-06-01), p. 2317-2325
    Details
    In: Physics of Plasmas, AIP Publishing, Vol. 5, No. 6 ( 1998-06-01), p. 2317-2325
    Abstract: The improved Ohmic confinement phase (H-mode) has been observed during the turbulent heating (TH) pulse on the Hefei Tokamak-6M (HT-6M) [World Survey of Activities in Controlled Fusion Research, Nuclear Fusion Special Supplement (International Atomic Energy Agency, Vienna, 1991), p. 190]. The electron temperature and density profiles become steeper, and a more negative radial electric field Er well is developed across the normal Ohmic phase (L-mode) to H-mode transition, at the plasma edge. The edge toroidal and poloidal velocities υφ and υθ and the main ion pressure gradient ∇Pi are substantially enhanced after the TH pulse. It is found that across the transition, υθ, υφ and ∇Pi all play significant roles for regulating the Er profile, and the negative well shape of Er in the H-mode is dominantly maintained by the poloidal rotation. The time evolution indicates that prior to the transition υθ plays a key role in inducing the rapid variations of the Er and its shear. The density fluctuation suppression is independent of the sign of the Er shear(Er′) and Er curvature (Er″) and consistent with the theoretical models of Shaing et al. a nd Zhang and Mahajan, while the Er″ sign has an appreciable effect on the suppression of the plasma potential fluctuations. This fact reveals that the dependence of these two fluctuation suppressions on the Er shear are different, suggesting that the existing L→H transition theories which consider only a single fluctuating field should be improved.
    Type of Medium: Online Resource
    ISSN: 1070-664X , 1089-7674
    URL: Article
    DOI: 10.1063/1.872905
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1998
    detail.hit.zdb_id: 1472746-8
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