2,093 research outputs found
Tuning the electrical conductivity of nanotube-encapsulated metallocene wires
We analyze a new family of carbon nanotube-based molecular wires, formed by
encapsulating metallocene molecules inside the nanotubes. Our simulations, that
are based on a combination of non-equilibrium Green function techniques and
density functional theory, indicate that these wires can be engineered to
exhibit desirable magnetotransport effects for use in spintronics devices. The
proposed structures should also be resilient to room-temperature fluctuations,
and are expected to have a high yield.Comment: 4 pages, 6 figures. Accepted in Physical Review Letter
Solving the brachistochrone and other variational problems with soap films
We show a method to solve the problem of the brachistochrone as well as other
variational problems with the help of the soap films that are formed between
two suitable surfaces. We also show the interesting connection between some
variational problems of dynamics, statics, optics, and elasticity.Comment: 16 pages, 11 figures. This article, except for a small correction,
has been submitted to the American Journal of Physic
A priori Wannier functions from modified Hartree-Fock and Kohn-Sham equations
The Hartree-Fock equations are modified to directly yield Wannier functions
following a proposal of Shukla et al. [Chem. Phys. Lett. 262, 213-218 (1996)].
This approach circumvents the a posteriori application of the Wannier
transformation to Bloch functions. I give a novel and rigorous derivation of
the relevant equations by introducing an orthogonalizing potential to ensure
the orthogonality among the resulting functions. The properties of these,
so-called a priori Wannier functions, are analyzed and the relation of the
modified Hartree-Fock equations to the conventional, Bloch-function-based
equations is elucidated. It is pointed out that the modified equations offer a
different route to maximally localized Wannier functions. Their computational
solution is found to involve an effort that is comparable to the effort for the
solution of the conventional equations. Above all, I show how a priori Wannier
functions can be obtained by a modification of the Kohn-Sham equations of
density-functional theory.Comment: 7 pages, RevTeX4, revise
New representation of orbital motion with arbitrary angular momenta
A new formulation is presented for a variational calculation of -body
systems on a correlated Gaussian basis with arbitrary angular momenta. The
rotational motion of the system is described with a single spherical harmonic
of the total angular momentum , and thereby needs no explicit coupling of
partial waves between particles. A simple generating function for the
correlated Gaussian is exploited to derive the matrix elements. The formulation
is applied to various Coulomb three-body systems such as , and up to in order to show its usefulness and
versatility. A stochastic selection of the basis functions gives good results
for various angular momentum states.Comment: Revte
Muonium as a hydrogen analogue in silicon and germanium; quantum effects and hyperfine parameters
We report a first-principles theoretical study of hyperfine interactions,
zero-point effects and defect energetics of muonium and hydrogen impurities in
silicon and germanium. The spin-polarized density functional method is used,
with the crystalline orbitals expanded in all-electron Gaussian basis sets. The
behaviour of hydrogen and muonium impurities at both the tetrahedral and
bond-centred sites is investigated within a supercell approximation. To
describe the zero-point motion of the impurities, a double adiabatic
approximation is employed in which the electron, muon/proton and host lattice
degrees of freedom are decoupled. Within this approximation the relaxation of
the atoms of the host lattice may differ for the muon and proton, although in
practice the difference is found to be slight. With the inclusion of zero-point
motion the tetrahedral site is energetically preferred over the bond-centred
site in both silicon and germanium. The hyperfine and superhyperfine
parameters, calculated as averages over the motion of the muon, agree
reasonably well with the available data from muon spin resonance experiments.Comment: 20 pages, including 9 figures. To appear in Phys. Rev.
Second bound state of the positronium molecule and biexcitons
A new, hitherto unknown bound state of the positronium molecule, with orbital
angular momentum L=1 and negative parity is reported. This state is stable
against autodissociation even if the masses of the positive and negative
charges are not equal. The existence of a similar state in two-dimension has
also been investigated. The fact that the biexcitons have a second bound state
may help the better understanding of their binding mechanism.Comment: Latex, 8 pages, 2 Postscript figure
- …