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Träfflista för sökning "LAR1:uu ;pers:(Ahuja Rajeev)"

Sökning: LAR1:uu > Ahuja Rajeev

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  • Adit Maark, T., et al. (författare)
  • Structural, electronic and thermodynamic properties of Al- and Si-doped α-, γ-, and β-MgH2 : Density functional and hybrid density functional calculations
  • 2012
  • Ingår i: International journal of hydrogen energy. - 0360-3199. ; 37:11, s. 9112-9122
  • Tidskriftsartikel (refereegranskat)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.
  • Agåker, Marcus, et al. (författare)
  • Resonant inelastic soft x-ray scattering at double core excitations in solid LiCl
  • 2006
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 73:24
  • Tidskriftsartikel (refereegranskat)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.
  • Ahuja, B. L., et al. (författare)
  • A study of electron momentum density and charge transfer in W-Cu system
  • 2009
  • Ingår i: Journal of Alloys and Compounds. - 0925-8388 .- 1873-4669. ; 467:1-2, s. 595-599
  • Tidskriftsartikel (refereegranskat)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.
  • Ahuja, Rajeev, et al. (författare)
  • High-pressure structural transitions in Cm and Am0.5Cm0.5 binary alloy
  • 2006
  • Ingår i: High Pressure Research. - 0895-7959. ; 26:4, s. 377-381
  • Tidskriftsartikel (refereegranskat)abstract
    • The high-pressure behaviour of Cm and Am0.5Cm0.5 binary alloy is investigated theoretically using ab initio electronic structure methods. Our calculations reproduce the structural phase transitions, which are observed in recent experiment performed by Heathman et al. [S. Heathman, R.G. Haire, I Le Bihan et al., Science 309 110 (2005)] and Lindbaum et al. [A. Lindbaum, S. Heathman, T. Le Bihan et al., J. Phys: Condens. Matter 15 S2297 (2003)]. Calculated transition pressures are in reasonable agreement with the experimental values. Calculations performed for an antiferromagnetic state are essential to reproduce the stability of Cm-III phase.
  • Ahuja, Rajeev, et al. (författare)
  • Optical properties of 4H-SiC
  • 2002
  • Ingår i: Journal of Applied Physics. - 0021-8979. ; 91:3, s. 2099-2103
  • Tidskriftsartikel (refereegranskat)abstract
    • The optical band gap energy and the dielectric functions of n-type 4H-SiC have been investigated experimentally by transmission spectroscopy and spectroscopic ellipsometry and theoretically by an ab initio full-potential linear muffin-tin-orbital method. We present the real and imaginary parts of the dielectric functions, resolved into the transverse and longitudinal photon moment a, and we show that the anisotropy is small in 4H-SiC. The measurements and the calculations fall closely together in a wide range of energies. © 2002 American Institute of Physics.
  • Ahuja, Rajeev, et al. (författare)
  • Relativity and the lead–acid battery
  • 2011
  • Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 106:1, s. 018301
  • Tidskriftsartikel (refereegranskat)abstract
    • The energies of the solid reactants in the lead-acid battery are calculated ab initio using two different basis sets at nonrelativistic, scalar-relativistic, and fully relativistic levels, and using several exchange-correlation potentials. The average calculated standard voltage is 2.13 V, compared with the experimental value of 2.11 V. All calculations agree in that 1.7-1.8 V of this standard voltage arise from relativistic effects, mainly from PbO2 but also from PbSO4.
  • Almeida, Roseley, et al. (författare)
  • Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2C Monolayers
  • 2018
  • Ingår i: ChemPhysChem. - 1439-4235 .- 1439-7641. ; 19:1, s. 148-152
  • Tidskriftsartikel (refereegranskat)abstract
    • First principles electronic structure calculations based on the density functional theory (DFT) framework are performed to investigate hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) on two-dimensional Al2C monolayers. In addition to the pristine Al2C monolayer, monolayers doped with Nitrogen (N), Phosphorous (P), Boron (B), and Sulphur (S) are also investigated. After determining the individual adsorption energy of hydrogen and oxygen on the different functionalized Al2C monolayers, the adsorption free energies are predicted for each of the functionalized monolayers in order to assess their suitability for HER or OER. The density of states and optical absorption spectra calculations along with the work function of the functionalized Al2C monolayers enable us to gain a profound understanding of the electronic structure for the individual system and their relation to the water splitting mechanism.
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