| 1. |
- Grigoriev, Anton, et al.
(författare)
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Electron transport in stretched monoatomic gold wires
- 2006
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Ingår i: Physical Review Letters. - : American Physical Society. - 0031-9007 .- 1079-7114. ; 97, s. 236807-
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Tidskriftsartikel (refereegranskat)abstract
- The conductance of monoatomic gold wires containing 3-7 gold atoms has been obtained from ab initio calculations. The transmission is found to vary significantly depending on the wire stretching and the number of incorporated atoms. Such oscillations are determined by the electronic structure of the one-dimensional (1D) part of the wire between the contacts. Our results indicate that the conductivity of 1D wires can be suppressed without breaking the contact.
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| 2. |
- Ahuja, Rajeev, et al.
(författare)
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Electronic and optical properties of lead iodide
- 2002
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 92:12, s. 7219-7224
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Tidskriftsartikel (refereegranskat)abstract
- The electronic properties and the optical absorption of lead iodide (PbI2) have been investigated experimentally by means of optical absorption and spectroscopic ellipsometry, and theoretically by a full-potential linear muffin-tin-orbital method. PbI2 has been recognized as a very promising detector material with a large technological applicability. Its band-gap energy as a function of temperature has also been measured by optical absorption. The temperature dependence has been fitted by two different relations, and a discussion of these fittings is given.
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| 3. |
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| 4. |
- Belonoshko, Anatoly, et al.
(författare)
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Xenon melting: Density functional theory versus diamond anvil cell experiments
- 2006
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Ingår i: Physical Review B Condensed Matter. - : American Physical Society. - 0163-1829 .- 1095-3795. ; 74:5, s. 054114-
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Tidskriftsartikel (refereegranskat)abstract
- We performed two-phase ab initio density functional theory based molecular dynamics simulations of Xe melting and demonstrated that, contrary to claims in the recent literature, the pressure dependence of the Xe melting curve is consistent with the corresponding-states theory as well as with the melting curve obtained earlier from classical molecular dynamics with a Xe pair potential. While at low pressure the calculated melting curve is in perfect agreement with reliable experiments, our calculated melting temperatures at higher pressures are inconsistent with those from the most recent diamond anvil cell experiment. We discuss a possible explanation for this inconsistency.
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| 5. |
- Dallera, C., et al.
(författare)
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Understanding mixed valent materials : Effects of dynamical core-hole screening in high-pressure x-ray spectroscopy
- 2006
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 74:8, s. 081101-
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Tidskriftsartikel (refereegranskat)abstract
- Changes in the electronic structure of Yb, a material whose valence is modified under pressure, are observed with remarkable detail in x-ray absorption and emission data measured between ambient conditions and 20 GPa. These changes are reproduced by a theory that essentially does not rely on experimental parameters, and includes dynamical core-hole screening. From the combined experimental and theoretical data we can firmly establish on a quantitative level how the valency of an intermediate valence material is modified by pressure. In metallic Yb it increases from 2 to 2.55 +/- 0.05 between 0 and 20 GPa.
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| 6. |
- Dubrovinsky, L., et al.
(författare)
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Noblest of all metals is structurally unstable at high pressure
- 2007
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Ingår i: Physical Review Letters. - : American Physical Society. - 0031-9007 .- 1079-7114. ; 98:4
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Tidskriftsartikel (refereegranskat)abstract
- In a series of experiments in externally electrically heated diamond anvil cells we demonstrate that at pressures above similar to 240 GPa gold adopts a hexagonal-close-packed structure. Ab initio calculations predict that at pressures about 250 GPa different stacking sequences of close-packed atomic layers in gold become virtually degenerate in energy, strongly supporting the experimental observations.
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| 7. |
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| 8. |
- Isaev, E. I., et al.
(författare)
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Phonon related properties of transition metals, their carbides, and nitrides : A first-principles study
- 2007
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 101:12
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Forskningsöversikt (refereegranskat)abstract
- Lattice dynamics of body-centered cubic (bcc) V-b-VIb group transition metals (TM), and B1-type monocarbides and mononitrides of IIIb-VIb transition metals are studied by means of first-principles density functional perturbation theory, ultra soft pseudopotentials, and generalized gradient approximation to the exchange-correlation functional. Ground state parameters of transition metals and their compounds are correctly reproduced with the generated ultrasoft pseudopotentials. The calculated phonon spectra of the bcc metals are in excellent agreement with results of inelastic neutron scattering experiments. We show that the superconductivity of transition metal carbides (TMC) and transition metal nitrides (TMN) is related to peculiarities of the phonon spectra, and the anomalies of the spectra are connected to the number of valence electrons in crystals. The calculated electron-phonon interaction constants for TM, TMC, and TMN are in excellent agreement with experimentally determined values. Phonon spectra for a number of monocarbides and mononitrides of transition metals within the cubic NaCl- and hexagonal WC-type structures are predicted. Ideal stoichiometric B1 crystals of ScC, YC, and VC are predicted to be dynamically stable and superconducting materials. We also conclude that YN is a semiconductor.
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| 9. |
- Mattesini, M., et al.
(författare)
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Electronic structure and optical properties of solid C-60
- 2009
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Ingår i: Physica. B, Condensed matter. - : Elsevier BV. - 0921-4526 .- 1873-2135. ; 404:12-13, s. 1776-1780
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Tidskriftsartikel (refereegranskat)abstract
- The electronic structure and the optical properties of face-centered-cubic C-60 have been investigated by using an all-electron full-potential method. Our ab initio results show that the imaginary dielectric function for high-energy values looks very similar to that of graphite, revealing close electronic structure similarities between the two systems. We have also identified the origin of different peaks in the dielectric function of fullerene by means of the calculated electronic density of states. The computed optical spectrum compares fairly well with the available experimental data for the Vis-UV absorption spectrum of solid C-60.
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| 10. |
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