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Electronic structure

About: Electronic structure is a(n) research topic. Over the lifetime, 43996 publication(s) have been published within this topic receiving 1163940 citation(s). more


Open accessJournal ArticleDOI: 10.1103/PHYSREVB.46.6671
John P. Perdew1, J. A. Chevary2, S. H. Vosko2, Koblar A. Jackson3  +3 moreInstitutions (4)
15 Sep 1992-Physical Review B
Abstract: Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang have developed a GGA based on real-space cutoff of the spurious long-range components of the second-order gradient expansion for the exchange-correlation hole. We have found that this density functional performs well in numerical tests for a variety of systems: (1) Total energies of 30 atoms are highly accurate. (2) Ionization energies and electron affinities are improved in a statistical sense, although significant interconfigurational and interterm errors remain. (3) Accurate atomization energies are found for seven hydrocarbon molecules, with a rms error per bond of 0.1 eV, compared with 0.7 eV for the LSD approximation and 2.4 eV for the Hartree-Fock approximation. (4) For atoms and molecules, there is a cancellation of error between density functionals for exchange and correlation, which is most striking whenever the Hartree-Fock result is furthest from experiment. (5) The surprising LSD underestimation of the lattice constants of Li and Na by 3--4 % is corrected, and the magnetic ground state of solid Fe is restored. (6) The work function, surface energy (neglecting the long-range contribution), and curvature energy of a metallic surface are all slightly reduced in comparison with LSD. Taking account of the positive long-range contribution, we find surface and curvature energies in good agreement with experimental or exact values. Finally, a way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects. more

Topics: Local-density approximation (59%), Atoms in molecules (53%), Electronic correlation (53%) more

16,870 Citations

Open accessJournal ArticleDOI: 10.1103/PHYSREVLETT.105.136805
Kin Fai Mak1, Changgu Lee2, James Hone1, Jie Shan3  +1 moreInstitutions (3)
Abstract: The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N=1,2,…,6 S-Mo-S monolayers have been investigated by optical spectroscopy Through characterization by absorption, photoluminescence, and photoconductivity spectroscopy, we trace the effect of quantum confinement on the material's electronic structure With decreasing thickness, the indirect band gap, which lies below the direct gap in the bulk material, shifts upwards in energy by more than 06 eV This leads to a crossover to a direct-gap material in the limit of the single monolayer Unlike the bulk material, the MoS₂ monolayer emits light strongly The freestanding monolayer exhibits an increase in luminescence quantum efficiency by more than a factor of 10⁴ compared with the bulk material more

Topics: Monolayer (61%), Direct and indirect band gaps (59%), Photoconductivity (57%) more

11,041 Citations

Open accessJournal ArticleDOI: 10.1126/SCIENCE.1156965
06 Jun 2008-Science
Abstract: There are few phenomena in condensed matter physics that are defined only by the fundamental constants and do not depend on material parameters. Examples are the resistivity quantum, h/e2 (h is Planck's constant and e the electron charge), that appears in a variety of transport experiments and the magnetic flux quantum, h/e, playing an important role in the physics of superconductivity. By and large, sophisticated facilities and special measurement conditions are required to observe any of these phenomena. We show that the opacity of suspended graphene is defined solely by the fine structure constant, a = e2/hc feminine 1/137 (where c is the speed of light), the parameter that describes coupling between light and relativistic electrons and that is traditionally associated with quantum electrodynamics rather than materials science. Despite being only one atom thick, graphene is found to absorb a significant (pa = 2.3%) fraction of incident white light, a consequence of graphene's unique electronic structure. more

Topics: Fine-structure constant (56%), Magnetic flux quantum (56%), Graphene (56%) more

7,102 Citations

Open accessJournal ArticleDOI: 10.1002/PSSB.19660150224
Jan Tauc1, R. Grigorovici, A. VancuInstitutions (1)
Abstract: The optical constants of amorphous Ge are determined for the photon energies from 0.08 to 1.6 eV. From 0.08 to 0.5 eV, the absorption is due to k-conserving transitions of holes between the valence bands as in p-type crystals; the spin-orbit splitting is found to be 0.20 and 0.21 eV in non-annealed, and annealed samples respectively. The effective masses of the holes in the three bands are 0.49 m (respectively 0.43 m); 0.04 m, and 0.08 m. An absorption band is observed below the main absorption edge (at 300 °K the maximum of this band is at 0.86 eV); the absorption in this band increases with increasing temperature. This band is considered to be due to excitons bound to neutral acceptors, and these are presumably the same ones that play a decisive role in the transport properties and which are considered to be associated with vacancies. The absorption edge has the form: ω2ϵ2∼(hω−Eg)2 (Eg = 0.88 eV at 300 °K). This suggests that the optical transitions conserve energy but not k vector, and that the densities of states near the band extrema have the same energy-dependence as in crystalline Ge. A simple theory describing this situation is proposed, and comparison of it with the experimental results leads to an estimate of the localization of the conduction-band wavefunctions. more

Topics: Absorption edge (59%), Absorption band (58%), Exciton (53%) more

6,773 Citations

Journal ArticleDOI: 10.1016/J.SSC.2007.03.052
Andrea C. Ferrari1Institutions (1)
Abstract: We review recent work on Raman spectroscopy of graphite and graphene. We focus on the origin of the D and G peaks and the second order of the D peak. The G and 2 D Raman peaks change in shape, position and relative intensity with number of graphene layers. This reflects the evolution of the electronic structure and electron–phonon interactions. We then consider the effects of doping on the Raman spectra of graphene. The Fermi energy is tuned by applying a gate-voltage. We show that this induces a stiffening of the Raman G peak for both holes and electrons doping. Thus Raman spectroscopy can be efficiently used to monitor number of layers, quality of layers, doping level and confinement. more

Topics: Raman spectroscopy (66%), Coherent anti-Stokes Raman spectroscopy (63%), Graphene (57%) more

5,730 Citations

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Topic's top 5 most impactful authors

Olle Eriksson

130 papers, 4.3K citations

Alexander L. Ivanovskii

103 papers, 1.2K citations

Ernst Z. Kurmaev

70 papers, 931 citations

Alexey V. Lukoyanov

68 papers, 347 citations

Ali H. Reshak

67 papers, 1K citations

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