280 research outputs found
Electron spin relaxation by nuclei in semiconductor quantum dots
We have studied theoretically the electron spin relaxation in semiconductor
quantum dots via interaction with nuclear spins. The relaxation is shown to be
determined by three processes: (i) -- the precession of the electron spin in
the hyperfine field of the frozen fluctuation of the nuclear spins; (ii) -- the
precession of the nuclear spins in the hyperfine field of the electron; and
(iii) -- the precession of the nuclear spin in the dipole field of its nuclear
neighbors. In external magnetic fields the relaxation of electron spins
directed along the magnetic field is suppressed. Electron spins directed
transverse to the magnetic field relax completely in a time on the order of the
precession period of its spin in the field of the frozen fluctuation of the
nuclear spins. Comparison with experiment shows that the hyperfine interaction
with nuclei may be the dominant mechanism of electron spin relaxation in
quantum dots
Hubbard-U calculations for Cu from first-principles Wannier functions
We present first-principles calculations of optimally localized Wannier
functions for Cu and use these for an ab-initio determination of Hubbard
(Coulomb) matrix elements. We use a standard linearized muffin-tin orbital
calculation in the atomic-sphere approximation (LMTO-ASA) to calculate Bloch
functions, and from these determine maximally localized Wannier functions using
a method proposed by Marzari and Vanderbilt. The resulting functions were
highly localized, with greater than 89% of the norm of the function within the
central site for the occupied Wannier states. Two methods for calculating
Coulomb matrix elements from Wannier functions are presented and applied to fcc
Cu. For the unscreened on-site Hubbard for the Cu 3d-bands we have obtained
about 25eV. These results are also compared with results obtained from a
constrained local-density approximation (LDA) calculation.Comment: 13 pages, 8 figures, 5 table
Density-functional calculation of ionization energies of current-carrying atomic states
Current-density-functional theory is used to calculate ionization energies of
current-carrying atomic states. A perturbative approximation to full
current-density-functional theory is implemented for the first time, and found
to be numerically feasible. Different parametrizations for the
current-dependence of the density functional are critically compared. Orbital
currents in open-shell atoms turn out to produce a small shift in the
ionization energies. We find that modern density functionals have reached an
accuracy at which small current-related terms appearing in open-shell
configurations are not negligible anymore compared to the remaining difference
to experiment.Comment: 7 pages, 2 tables, accepted by Phys. Rev.
Testing quantum correlations in a confined atomic cloud by scattering fast atoms
We suggest measuring one-particle density matrix of a trapped ultracold
atomic cloud by scattering fast atoms in a pure momentum state off the cloud.
The lowest-order probability of the inelastic process, resulting in a pair of
outcoming fast atoms for each incoming one, turns out to be given by a Fourier
transform of the density matrix. Accordingly, important information about
quantum correlations can be deduced directly from the differential scattering
cross-section. A possible design of the atomic detector is also discussed.Comment: 5 RevTex pages, no figures, submitted to PR
Exchange-correlation energy densities for two-dimensional systems from quantum dot ground-states
In this paper we present a new approach how to extract polarization-dependent
exchange-correlation energy densities for two-dimensional systems from
reference densities and energies of quantum dots provided by exact
diagonalization. Compared with results from literature we find systematic
corrections for all polarizations in the regime of high densities.Comment: 7 figures. submitted to Phys. Rev.
Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO3 with distorted perovskite structure
"Realistic modeling" is a new direction of electronic structure calculations,
where the main emphasis is made on the construction of some effective
low-energy model entirely within a first-principle framework. Ideally, it is a
model in form, but with all the parameters derived rigorously, on the basis of
first-principles electronic structure calculations. The method is especially
suit for transition-metal oxides and other strongly correlated systems, whose
electronic and magnetic properties are predetermined by the behavior of some
limited number of states located near the Fermi level. After reviewing general
ideas of realistic modeling, we will illustrate abilities of this approach on
the wide series of vanadates RVO3 (R= La, Ce, Pr, Nd, Sm, Gd, Tb, Yb, and Y)
with distorted perovskite structure. Particular attention will be paid to
computational tools, which can be used for microscopic analysis of different
spin and orbital states in the partially filled t2g-band. We will explicitly
show how the lifting of the orbital degeneracy by the monoclinic distortion
stabilizes C-type antiferromagnetic (AFM) state, which can be further
transformed to the G-type AFM state by changing the crystal distortion from
monoclinic to orthorhombic one. Two microscopic mechanisms of such a
stabilization, associated with the one-electron crystal field and electron
correlation interactions, are discussed. The flexibility of the orbital degrees
of freedom is analyzed in terms of the magnetic-state dependence of interatomic
magnetic interactions.Comment: 23 pages, 13 figure
Current-density functional for disordered systems
The effective action for the current and density is shown to satisfy an
evolution equation, the functional generalization of Callan-Symanzik equation.
The solution describes the dependence of the one-particle irreducible vertex
functions on the strength of the quenched disorder and the annealed Coulomb
interaction. The result is non-perturbative, no small parameter is assumed. The
a.c. conductivity is obtained by the numerical solution of the evolution
equation on finite lattices in the absence of the Coulomb interaction. The
static limit is performed and the conductivity is found to be vanishing beyond
a certain threshold of the impurity strength.Comment: final version, 28 pages, 17 figures, to appear in Phys. Rev.
Effective action and density functional theory
The effective action for the charge density and the photon field is proposed
as a generalization of the density functional. A simple definition is given for
the density functional, as the functional Legendre transform of the generator
functional of connected Green functions for the density and the photon field,
offering systematic approximation schemes. The leading order of the
perturbation expansion reproduces the Hartree-Fock equation. A renormalization
group motivated method is introduced to turn on the Coulomb interaction
gradually and to find corrections to the Hartree-Fock and the Kohn-Sham
schemes.Comment: New references and a numerical algorithm added, to appear in Phys.
Rev. B. 30 pages, no figure
Maximally-localized Wannier functions for entangled energy bands
We present a method for obtaining well-localized Wannier-like functions (WFs)
for energy bands that are attached to or mixed with other bands. The present
scheme removes the limitation of the usual maximally-localized WFs method (N.
Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997)) that the bands of
interest should form an isolated group, separated by gaps from higher and lower
bands everywhere in the Brillouin zone. An energy window encompassing N bands
of interest is specified by the user, and the algorithm then proceeds to
disentangle these from the remaining bands inside the window by filtering out
an optimally connected N-dimensional subspace. This is achieved by minimizing a
functional that measures the subspace dispersion across the Brillouin zone. The
maximally-localized WFs for the optimal subspace are then obtained via the
algorithm of Marzari and Vanderbilt. The method, which functions as a
postprocessing step using the output of conventional electronic-structure
codes, is applied to the s and d bands of copper, and to the valence and
low-lying conduction bands of silicon. For the low-lying nearly-free-electron
bands of copper we find WFs which are centered at the tetrahedral interstitial
sites, suggesting an alternative tight-binding parametrization.Comment: 13 pages, with 9 postscript figures embedded. Uses REVTEX and epsf
macro
Equation of state and phonon frequency calculations of diamond at high pressures
The pressure-volume relationship and the zone-center optical phonon frequency
of cubic diamond at pressures up to 600 GPa have been calculated based on
Density Functional Theory within the Local Density Approximation and the
Generalized Gradient Approximation. Three different approaches, viz. a
pseudopotential method applied in the basis of plane waves, an all-electron
method relying on Augmented Plane Waves plus Local Orbitals, and an
intermediate approach implemented in the basis of Projector Augmented Waves
have been used. All these methods and approximations yield consistent results
for the pressure derivative of the bulk modulus and the volume dependence of
the mode Grueneisen parameter of diamond. The results are at variance with
recent precise measurements up to 140 GPa. Possible implications for the
experimental pressure determination based on the ruby luminescence method are
discussed.Comment: 10 pages, 6 figure
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