| 1. |
- Ahuja, B. L., et al.
(author)
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A study of electron momentum density and charge transfer in W-Cu system
- 2009
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In: Journal of Alloys and Compounds. - : Elsevier BV. - 0925-8388 .- 1873-4669. ; 467:1-2, s. 595-599
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Journal article (peer-reviewed)abstract
- We present the first ever Compton scattering study on WxCu1-x(x=0.60, 0.72) alloys. The Compton profile measurements have been made using 20Ci (CS)-C-137 gamma-ray source. The experimental data are compared with the superposition of APW-based Compton profiles of constituent metals. A schematic study on charge transfer has been reported using the experimental valence band Compton profiles of both the alloys, W and Cu. Our first ever data support the charge transfer from W to Cu on alloying, which is also confirmed by our band structure calculations employing exact muffin-tin orbitals method (EMTO). (C) 2007 Elsevier B.V. All rights reserved.
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| 2. |
- Murugesan, Chinnasamy, et al.
(author)
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Cobalt tetraphosphate as an efficient bifunctional electrocatalyst for hybrid sodium-air batteries
- 2021
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In: Nano Energy. - : Elsevier BV. - 2211-2855 .- 2211-3282. ; 89
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Journal article (peer-reviewed)abstract
- Economic and efficient bifunctional electrocatalysts are pivotal in realization of rechargeable (hybrid) metal-air batteries. It is ideal to employ noble-metal free bifunctional electrocatalysts that are not selective towards oxygen evolution and reduction (OER and ORR) activities. This work unveils cobalt-based tetraphosphate K2Co(PO3)(4) as an economic bifunctional electrocatalyst acting as cathode for rechargeable hybrid sodium-air batteries. Auto combustion route led to the development of homogeneous, carbon-coated, spherical K2Co(PO3)(4) nanoparticles enabling active site exposure to incoming guest molecules (O-2, OH-). This monoclinic compound exhibited superior oxygen evolution activity with low overpotential (ca. 0.32 V) surpassing the commercial RuO2 catalyst. Tetraphosphate K2Co(PO3)(4) was successfully implemented in hybrid Na-air batteries delivering reversible cycling with roundtrip efficiency over 70%. DFT study revealed this catalytic activity stem from the most active and stable surface (001) and half-metallic nature of Co in K2Co(PO3)(4). Cobalt tetraphosphates can be harnessed to design low cost electrocatalysts for hybrid sodium-air batteries.
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| 3. |
- Abdel-Hafiez, Mahmoud, et al.
(author)
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Pressure-induced reentrant transition in NbS3 phases : Combined Raman scattering and x-ray diffraction study
- 2019
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In: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 99:23
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Journal article (peer-reviewed)abstract
- We report the evolution of charge density wave states under pressure for two NbS3 phases: triclinic (phase I) and monoclinic (phase II) at room temperature. Raman and x-ray diffraction (XRD) techniques are applied. The x-ray studies on the monoclinic phase under pressure show a compression of the lattice at different rates below and above similar to 7 GPa but without a change in space group symmetry. The Raman spectra of the two phases evolve similarly with pressure; all peaks almost disappear in the similar to 6-8 GPa range, indicating a transition from an insulating to a metallic state, and peaks at new positions appear above 8 GPa. The results suggest suppression of the ambient charge-density waves and their subsequent recovery with new orderings above 8 GPa.
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| 4. |
- Adit Maark, T., et al.
(author)
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Structural, electronic and thermodynamic properties of Al- and Si-doped α-, γ-, and β-MgH2 : Density functional and hybrid density functional calculations
- 2012
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In: International journal of hydrogen energy. - : Elsevier BV. - 0360-3199 .- 1879-3487. ; 37:11, s. 9112-9122
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Journal article (peer-reviewed)abstract
- In this work, we present a detailed study of Al- and Si-doped α-, γ-, and β-MgH 2 phases using the gradient corrected density functional GGA-PBE and the hybrid Hartree-Fock density functionals PBE0 and HSE06 within the framework of generalized Kohn-Sham density functional theory (DFT) using a plane-wave basis set. We investigate the structural, electronic, and thermodynamical properties of these compounds with regard to their hydrogen storage effectiveness. PBE0 and HSE06 predict cell parameters and bond lengths that are in good agreement with the GGA-PBE calculations and previously known experimental results. As expected smaller band gaps (E gs) are predicted by GGA-PBE for the pure magnesium hydride phases. PBE0 overcomes the deficiencies of DFT in treating these materials better than HSE06 and yields E gs that compare even better with previous GW calculations. Both the hybrid functionals increase the E gs of the Al-doped magnesium hydrides by much less magnitudes than of the Si-doped phases. This difference is interpreted in terms of charge density distributions. Best H 2 adsorption energies (ΔH ads) are computed by HSE06 while GGA-PBE significantly overestimates them. Si-doped α- and β-MgH 2 exhibited the least negative ΔH ads in close proximity to the H 2 binding energy range of -0.21 to -0.41 eV ideal for practical H 2 storage transportation applications.
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| 5. |
- Agåker, Marcus, et al.
(author)
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Resonant inelastic soft x-ray scattering at double core excitations in solid LiCl
- 2006
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 73:24
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Journal article (peer-reviewed)abstract
- Inelastic soft x-ray scattering in LiCl, resonantly enhanced at states with two Li 1s vacancies, is investigated. States in which both excited electrons are localized during the double core hole lifetime, in which one of the electrons delocalize, as well as triply excited states in which the double core excitation is accompanied by a valence-to-conduction band excitation, contribute to the scattering. The angular momentum symmetry of the involved states and the vibronic coupling during the scattering process are reflected in the angular anisotropy. The effect on the local electronic structure of multiple core holes is theoretically studied by means of supercell band calculations.
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| 6. |
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| 7. |
- Ahmadivand, Arash, et al.
(author)
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Terahertz plasmonics : The rise of toroidal metadevices towards immunobiosensings
- 2020
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In: Materials Today. - : ELSEVIER SCI LTD. - 1369-7021 .- 1873-4103. ; 32, s. 108-130
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Research review (peer-reviewed)abstract
- This work reviews fundamentals and the recent state-of-art achievements in the field of plasmonic biosensing based terahertz (THz) spectroscopy. Being nonpoisonous and nondestructive to the human tissues, THz signals offer promising, cost-effective, and real-time biodevices for practical pharmaco-logical applications such as enzyme reaction analysis. Rapid developments in the field of THz plasmonics biosensors and immunosensors have brought many methodologies to employ the resonant subwavelength structures operating based on the fundamental physics of multipoles and asymmetric lineshape resonances. In the ongoing hunt for new and advanced THz plasmonic biosensors, the toroidal metasensors have emerged as excellent alternates and are introduced to be a very promising technology for THz immunosensing applications. Here, we provide examples of recently proposed THz plasmonic metasensors for the detection of thin films, chemical and biological substances. This review allows to compare the performance of various biosensing tools based on THz plasmonic approach and to understand the strategic role of toroidal metasensors in highly accurate and sensitive biosensors instrumentation. The possibility of using THz plasmonic biosensors based on toroidal technology in modern medical and clinical practices has been briefly discussed.
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| 8. |
- Ahmadivand, Arash, et al.
(author)
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Toroidal Metaphotonics and Metadevices
- 2020
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In: Laser & Photonics reviews. - : WILEY-V C H VERLAG GMBH. - 1863-8880 .- 1863-8899. ; 14:11
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Research review (peer-reviewed)abstract
- Toroidal moments in artificial media have received growing attention and considered as a promising framework for initiating novel approaches to manage intrinsic radiative losses in nanophotonic and plasmonic systems. In the past decade, there has been substantial attention on the characteristics and excitation methods of toroidal multipoles-in particular, toroidal dipole-in 3D bulk and planar metaplatforms. The remarkable advantages of toroidal resonances have thrust the toroidal metasurface technology from relative anonymity into the limelight, in which researchers have recently centered on developing applied optical and optoelectronic subwavelength devices based on toroidal metaphotonics and metaplasmonics. In this focused contribution, the key principles of 3D and flatland toroidal metastructures are described, and the revolutionary tools that have been implemented based on this topology are briefly highlighted. Infrared photodetectors, immunobiosensors, ultraviolet beam sources, waveguides, and functional modulators are some of the fundamental and latest examples of toroidal metadevices that have been introduced and studied experimentally so far. The possibility of the realization of strong plexciton dynamics and pronounced vacuum Rabi oscillations in toroidal plasmonic metasurfaces are also presented in this review. Ultimate efficient extreme-subwavelength scale devices, such as low-threshold lasers and ultrafast switches, are thus in prospect.
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| 9. |
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| 10. |
- Ahuja, Rajeev, et al.
(author)
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Electronic and optical properties of gamma-Al2O3 from ab initio theory
- 2004
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In: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 16:16, s. 2891-2900
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Journal article (peer-reviewed)abstract
- We report on a density functional theory calculation of the electronic structure and optical properties of gamma-Al2O3. We have made a comparison between the optical and electronic properties of the alpha and gamma phases of alumina. The calculated bulk modulus of the gamma phase is slightly lower than that of the a phase. The calculated static dielectric function and the optical constant of the gamma phase are very close to those of the alpha phase.
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