479 research outputs found
Spectroscopic fingerprints of a surface Mott-Hubbard insulator: the case of SiC(0001)
We discuss the spectroscopic fingerprints that a surface Mott-Hubbard
insulator should show at the intra-atomic level. The test case considered is
that of the Si-terminated SiC(0001) sqrt{3}xsqrt{3} surface, which is known
experimentally to be insulating. We argue that, due to the Mott-Hubbard
phenomenon, spin unpaired electrons in the Si adatom dangling bonds are
expected to give rise to a Si-2p core level spectrum with a characteristic
three-peaked structure, as seen experimentally. This structure results from the
joint effect of intra-atomic exchange, spatial anisotropy, and spin-orbit
coupling. Auger intensities are also discussed.Comment: 4 pages, 2 figures, ECOSS-18 conferenc
First Principles Calculations of Charge and Spin Density Waves of sqr3-Adsorbates on Semiconductors
We present ab-initio electronic structure results on the surface of sqr3
adsorbates. In particular, we address the issue of metal-insulator
instabilities, charge-density-waves (CDWs) or spin-density-waves (SDWs), driven
by partly filled surface states and their 2D Fermi surface, and/or by the onset
of magnetic instabilities. The focus is both on the newly discovered
commensurate CDW transitions in the Pb/Ge(111) and Sn/Ge(111) structures, and
on the puzzling semiconducting behavior of the Pb/Ge(111), K/Si(111):B and
SiC(0001) surfaces. In all cases, the main factor driving the instability
appears to be an extremely narrow surface state band. We have carried out so
far preliminary calculations for the Si/Si(111) surface, chosen as our model
system, within the gradient corrected local density (LDA+GC) and local spin
density (LSD+GC) approximations, with the aim of understanding the possible
interplay between 2D Fermi surface and electron correlations in the surface +
adsorbate system. Our spin- unrestricted results show that the sqr3
paramagnetic surface is unstable towards a commensurate SDW with periodicity
3x3 and magnetization 1/3.Comment: 9 pages, 4 Postscript figures, to be published in Surf. Sc
Ferroelectricity and isotope effects in hydrogen-bonded KDP crystals
Based on an accurate first principles description of the energetics in
H-bonded KDP, we conduct a first study of nuclear quantum effects and of the
changes brought about by deuteration. Cluster tunneling involving also heavy
ions is allowed, the main effect of deuteration being a depletion of the proton
probability density at the O-H-O bridge center, which in turn weakens its
proton-mediated covalent bonding. The ensuing lattice expansion couples
selfconsistently with the proton off-centering, thus explaining both the giant
isotope effect, and its close connection with geometrical effects.Comment: 4 two-column pages, 4 figure
Disproportionation Phenomena on Free and Strained Sn/Ge(111) and Sn/Si(111) Surfaces
Distortions of the Sn/Ge(111) and Sn/Si(111) surfaces
are shown to reflect a disproportionation of an integer pseudocharge, ,
related to the surface band occupancy. A novel understanding of the
-1U (``1 up, 2 down'') and 2U (``2 up, 1 down'') distortions of
Sn/Ge(111) is obtained by a theoretical study of the phase diagram under
strain. Positive strain keeps the unstrained value Q=3 but removes distorsions.
Negative strain attracts pseudocharge from the valence band causing first a
-2U distortion (Q=4) on both Sn/Ge and Sn/Si, and eventually a
-3U (``all up'') state with Q=6. The possibility of a
fluctuating phase in unstrained Sn/Si(111) is discussed.Comment: Revtex, 5 pages, 3 figure
Electron-phonon interaction at the Be(0001) surface
We present a first principle study of the electron-phonon (e-p) interaction
at the Be(0001) surface. The real and imaginary part of the e-p self energy are
calculated for the surface state in the binding energy range from the
point to the Fermi level. Our calculation shows an overall good
agreement with several photoemission data measured at high and low
temperatures. Additionally, we show that the energy derivative of real part of
the self-energy presents a strong temperature and energy variation close to
, making it difficult to measure its value just at .Comment: Accepted in Phys. Rev. Lett., 5 figure
Quantum annealing of the Traveling Salesman Problem
We propose a path-integral Monte Carlo quantum annealing scheme for the
symmetric Traveling Salesman Problem, based on a highly constrained Ising-like
representation, and we compare its performance against standard thermal
Simulated Annealing. The Monte Carlo moves implemented are standard, and
consist in restructuring a tour by exchanging two links (2-opt moves). The
quantum annealing scheme, even with a drastically simple form of kinetic
energy, appears definitely superior to the classical one, when tested on a 1002
city instance of the standard TSPLIB.Comment: 5 pages, 2 figure
Electron-vibration coupling constants in positively charged fullerene
Recent experiments have shown that C60 can be positively field-doped. In that
state, fullerene exhibits a higher resistivity and a higher superconducting
temperature than the corresponding negatively doped state. A strong
intramolecular hole-phonon coupling, connected with the Jahn-Teller effect of
the isolated positive ion, is expected to be important for both properties, but
the actual coupling strengths are so far unknown. Based on density functional
calculations, we determine the linear couplings of the two a_g, six g_g, and
eight h_g vibrational modes to the H_u HOMO level of the C60 molecule. The
couplings predict a D_5 distortion, and an H_u vibronic ground state for C60^+.
They are also used to generate the dimensionless coupling constant
which controls the superconductivity and the phonon contribution to the
electrical resistivity in the crystalline phase. We find that is 1.4
times larger in positively-charged C60 than in the negatively-doped case. These
results are discussed in the context of the available transport data and
superconducting temperatures. The role of higher orbital degeneracy in
superconductivity is also addressed.Comment: 22 pages - 3 figures. This revision includes few punctuation
corrections from proofreadin
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