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  • AIP Publishing  (719)
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  • AIP Publishing  (719)
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  • 1
    Online Resource
    Online Resource
    DeePMD-kit v2: A software package for deep potential models
    AIP Publishing ; 2023
    In:  The Journal of Chemical Physics Vol. 159, No. 5 ( 2023-08-07)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 159, No. 5 ( 2023-08-07)
    Abstract: DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/5.0155600
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2023
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 2
    Online Resource
    Online Resource
    Composition dependence of band alignment and dielectric constant for Hf1−xTixO2 thin films on Si (100)
    AIP Publishing ; 2010
    In:  Journal of Applied Physics Vol. 107, No. 10 ( 2010-05-15)
    Details
    In: Journal of Applied Physics, AIP Publishing, Vol. 107, No. 10 ( 2010-05-15)
    Abstract: Composition-dependent band alignment and dielectric constant for Hf1−xTixO2 thin films on Si (100) have been investigated. It was found with increasing Ti content, the band gap and band offsets (ΔEv and ΔEc) of Hf1−xTixO2 films against Si all decrease and the optimal Ti content in the films should be no higher than 21%, at which ΔEc is 1.06 eV. The dielectric constant of the films not only can increase up to 31.3, but show a linear increase with increasing TiO2 content. Compared with HfO2 thin film with similar equivalent oxide thickness, low leakage currents were obtained.
    Type of Medium: Online Resource
    ISSN: 0021-8979 , 1089-7550
    URL: Article
    DOI: 10.1063/1.3380588
    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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  • 3
    Online Resource
    Online Resource
    Enhancement of edge turbulence concomitant with ELM suppression during boron powder injection in EAST
    AIP Publishing ; 2021
    In:  Physics of Plasmas Vol. 28, No. 8 ( 2021-08-01)
    Details
    In: Physics of Plasmas, AIP Publishing, Vol. 28, No. 8 ( 2021-08-01)
    Abstract: A reproducible, quasi-stationary edge localized mode (ELM)-suppressed scenario was obtained over a wide range of plasma parameters by continuous injection of boron (B) powder into an upper-single null discharge in the experimental advanced superconducting tokamak [Sun et al., Nucl. Fusion 61, 014002 (2021)]. This powder-induced ELM-absent regime is associated with an edge harmonic mode (EHM) that provides continuous particle exhaust to maintain constant density without confinement degradation and impurity accumulation, the latter of which is often observed in ELM-free regimes. A flow rate threshold of B powder injection, leading to a threshold intensity of the EHM, is necessary for full ELM suppression. The fundamental harmonic of the EHM exhibits a toroidal mode number n = 1. The mode is observable in the entire poloidal cross section with a peak near the upper X-point in an upper-single null configuration. The EHM spans radially across the pedestal and scrape-off layer, peaking inside the separatrix. The EHM appears to be insensitive to q95, heating power, plasma toroidal rotation, and pedestal collisionality.
    Type of Medium: Online Resource
    ISSN: 1070-664X , 1089-7674
    URL: Article
    DOI: 10.1063/5.0058809
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2021
    detail.hit.zdb_id: 1472746-8
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  • 4
    Online Resource
    Online Resource
    Improved thermal stability, interface, and electrical properties of HfO2 films prepared by pulsed laser deposition using in situ ionized nitrogen
    AIP Publishing ; 2009
    In:  Applied Physics Letters Vol. 95, No. 3 ( 2009-07-20)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 95, No. 3 ( 2009-07-20)
    Abstract: Nitrogen is incorporated into thin HfO2 films by pulsed laser deposition using in situ ionized nitrogen. The improved thermal stability and interfacial microstructure are further confirmed by high-resolution transmission electron microscopy. The composition of the thin film is investigated by x-ray photoelectron spectroscopy and electron energy-loss spectroscopy. Electrical studies show a property permittivity of 27.7 and low leakage current density were achieved by incorporation of a small amount (about 1 at. %) of nitrogen. The dominant conduction mechanisms of the Pt/HfO2/p-Si structure are trap-assisted tunneling and Schottky emission at low electric field for the gate and substrate injection, respectively.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/1.3184577
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2009
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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  • 5
    Online Resource
    Online Resource
    Interface control and leakage current conduction mechanism in HfO2 film prepared by pulsed laser deposition
    AIP Publishing ; 2008
    In:  Applied Physics Letters Vol. 93, No. 20 ( 2008-11-17)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 93, No. 20 ( 2008-11-17)
    Abstract: The N2 atmosphere postannealing is introduced to improve the interfacial quality and the dielectric properties of HfO2 films prepared by pulsed laser deposition. The disappearance of interface layer between HfO2 film and Si substrate and the decrease of leakage current densities after annealing are further confirmed by high-resolution cross-sectional transmission electron microscopy investigation and electrical measurement. Electric conduction analysis results show that the dominant leakage current conduction mechanisms of the annealed HfO2 film are the Schottky emission at low electric field, the trap-assisted tunneling, and space-charge-limited current at high electric field for the gate and substrate injections, respectively.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/1.3033526
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2008
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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  • 6
    Online Resource
    Online Resource
    Exciton-dominant electroluminescence from a diode of monolayer MoS2
    AIP Publishing ; 2014
    In:  Applied Physics Letters Vol. 104, No. 19 ( 2014-05-12)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 104, No. 19 ( 2014-05-12)
    Abstract: In two-dimensional monolayer MoS2, excitons dominate the absorption and emission properties. However, the low electroluminescent efficiency and signal-to-noise ratio limit our understanding of the excitonic behavior of electroluminescence. Here, we study the microscopic origin of the electroluminescence from a diode of monolayer MoS2 fabricated on a heavily p-type doped silicon substrate. Direct and bound-exciton related recombination processes are identified from the electroluminescence. At a high electron-hole pair injection rate, Auger recombination of the exciton-exciton annihilation of the bound exciton emission is observed at room temperature. Moreover, the efficient electrical injection demonstrated here allows for the observation of a higher energy exciton peak of 2.255 eV in the monolayer MoS2 diode, attributed to the excited exciton state of a direct-exciton transition.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/1.4875959
    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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  • 7
    Online Resource
    Online Resource
    High-pressure structural stability and bandgap engineering of layered tin disulfide
    AIP Publishing ; 2022
    In:  Applied Physics Letters Vol. 121, No. 11 ( 2022-09-12)
    Details
    In: Applied Physics Letters, AIP Publishing, Vol. 121, No. 11 ( 2022-09-12)
    Abstract: Two-dimensional layered metal dichalcogenides have attracted extensive attention because of their diverse physical properties and potential applications in electronics and optoelectronics. As an eco-friendly and earth abundant semiconductor, SnS2 displays limited optoelectronic applications due to its large and indirect bandgap. Pressure is a powerful tool to tune crystal structures and physical properties of materials. Here, we systematically investigate the structural stability and optical properties of 4H-SnS2 under high pressure. The crystal structure of 4H-SnS2 is stable up to 56 GPa without structural transition and layer sliding. Continuous lattice contraction is accompanied by gradual bandgap narrowing, which is reversible after releasing pressure. The continuous and reversible modulation of the crystal structure and bandgap on 4H-SnS2 suggest promising optoelectronic applications in the range of visible light based on two-dimensional layered metal dichalcogenides.
    Type of Medium: Online Resource
    ISSN: 0003-6951 , 1077-3118
    URL: Article
    DOI: 10.1063/5.0107303
    RVK:
    UA 1000
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2022
    detail.hit.zdb_id: 211245-0
    detail.hit.zdb_id: 1469436-0
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  • 8
    Online Resource
    Online Resource
    Preparation and photoluminescence of undoped ZnTiO3 thin films
    AIP Publishing ; 2009
    In:  Journal of Applied Physics Vol. 106, No. 3 ( 2009-08-01)
    Details
    In: Journal of Applied Physics, AIP Publishing, Vol. 106, No. 3 ( 2009-08-01)
    Abstract: ZnTiO 3 thin films were prepared by radio frequency cosputtering of ZnO and TiO2. It was found the as-prepared film is amorphous and the cubic phase ZnTiO3 films form after annealing at temperature above 500 °C. The absorption spectra indicate that the optical band gap of the crystalline ZnTiO3 film is about 3.70 eV. A strong photoluminescence band centered at 355 nm consisting of two emission peaks was observed in 800 °C annealed ZnTiO3 thin film, and the peak positions of these two emission move to short wavelength with increasing annealing temperature. It was found the emission peak at ultraviolet zone is resulted from O2− vacancy and that in the blue zone is attributed to Zn2+ vacancy.
    Type of Medium: Online Resource
    ISSN: 0021-8979 , 1089-7550
    URL: Article
    DOI: 10.1063/1.3190820
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2009
    detail.hit.zdb_id: 220641-9
    detail.hit.zdb_id: 3112-4
    detail.hit.zdb_id: 1476463-5
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  • 9
    Online Resource
    Online Resource
    Magnetostriction and effective magnetic anisotropy of Co-contained Finemet nanocrystalline alloys
    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: The microstructure and magnetic properties of Co-contained Finemet nanocrystalline alloys were investigated. By contrasting with Finemet, the Co-contained Finemet nanocrystalline alloys have a broad temperature range for precipitating a single α-FeCo crystalline phrase and a relatively higher Curie temperature of amorphous phase. After full nanocrystallization they exhibit improved high-temperature soft magnetic properties. However the room-temperature permeability of Co-contained Finemet was obviously lower than that of Finemet. For clarifying the reason, the effective magnetic anisotropy ⟨K⟩ and the saturation magnetostriction λs were measured, respectively, and the ⟨K⟩ of Co-contained Finemet is about 100–137 J/m3, which is the same order of magnitude as Finemet, but the λs of Co-contained Finemet-type alloy is much higher than that of Finemet which results in a relatively lower permeability.
    Type of Medium: Online Resource
    ISSN: 0021-8979 , 1089-7550
    URL: Article
    DOI: 10.1063/1.3340514
    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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  • 10
    Online Resource
    Online Resource
    The impact of local structure variation on thermal quenching of luminescence in Ca3Mo x W1− x O6:Eu3+ solid solution phosphors
    AIP Publishing ; 2017
    In:  Journal of Applied Physics Vol. 121, No. 12 ( 2017-03-28)
    Details
    In: Journal of Applied Physics, AIP Publishing, Vol. 121, No. 12 ( 2017-03-28)
    Abstract: Near-ultraviolet (NUV, 365–410 nm) excitable white light emitting diodes require intense absorption in the NUV region for the tri-color phosphors (red, green, and blue). Optional red phosphor Ca3MoO6:Eu3+ meets the requirement of NUV absorption but suffers from severe quenching, while Ca3WO6:Eu3+ has good resistance to thermal quenching but could not absorb NUV light efficiently. It is requisite to investigate the candidate Ca3MoxW1−xO6:Eu3+ to balance the both effects. Results indicate that thermal quenching turns to be worse with an increase in Mo contents in the solid solutions with inevitable distortions or defects, especially when exciting the charge transfer band of WO6 and MoO6 groups. Temperature-dependent Raman spectroscopy is utilized to reveal the impact of structural variation in the quenching process since the variations influence the energy transfer between WO6/MoO6 groups and Eu3+ ions or among Eu3+ ions. Results show that the tilting or distortion of the Ca/W/MoO6 octahedral framework and weakened Eu3+-O bonds have large impacts on thermal quenching performance of Eu3+ luminescence in the solid solutions. The research would benefit the design of novel red phosphors.
    Type of Medium: Online Resource
    ISSN: 0021-8979 , 1089-7550
    URL: Article
    DOI: 10.1063/1.4979050
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2017
    detail.hit.zdb_id: 220641-9
    detail.hit.zdb_id: 3112-4
    detail.hit.zdb_id: 1476463-5
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