7,047 research outputs found
Intrinsic hole localization mechanism in magnetic semiconductors
The interplay between clustering and exchange coupling in magnetic
semiconductors for the prototype (Ga_{1-x},Mn_x)As with manganese
concentrations x of 1/16 and 1/32 in the interesting experimental range is
investigated. For x ~ 6 %, when all possible arrangements of two atoms within a
large supercell are considered, the clustering of Mn atoms at nearest-neighbour
Ga sites is energetically preferred. As shown by spin density analysis, this
minimum energy configuration localizes further one hole and reduces the
effective charge carrier concentration. Also the exchange coupling constant
increases to a value corresponding to lower Mn concentrations with decreasing
inter Mn distance.Comment: Accepted for publication in Journal of Physics: Condensed Matte
Binding energies and electronic structures of adsorbed titanium chains on carbon nanotubes
We have studied the binding energies and electronic structures of metal (Ti,
Al, Au) chains adsorbed on single-wall carbon nanotubes (SWNT) using first
principles methods. Our calculations have shown that titanium is much more
favored energetically over gold and aluminum to form a continuous chain on a
variety of SWNTs. The interaction between titanium and carbon nanotube
significantly modifies the electronic structures around Fermi energy for both
zigzag and armchair tubes. The delocalized 3d electrons from the titanium chain
generate additional states in the band gap regions of the semiconducting tubes,
transforming them into metals.Comment: 4 pages, 3 figure
A model for the formation energies of alanates and boranates
We develop a simple model for the formation energies (FEs) of alkali and
lkaline earth alanates and boranates, based upon ionic bonding between metal
cations and (AlH4)- or (BH4)- anions. The FEs agree well with values obtained
from first principles calculations and with experimental FEs. The model shows
that details of the crystal structure are relatively unimportant. The small
size of the (BH4)- anion causes a strong bonding in the crystal, which makes
boranates more stable than alanates. Smaller alkali or alkaline earth cations
do not give an increased FE. They involve a larger ionization potential that
compensates for the increased crystal bonding.Comment: 3 pages, 2 figure
NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
We present a benchmark of the density functional linear response calculation
of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method
against all-electron Augmented-Plane-Wavelocal-orbital and uncontracted
Gaussian basis set results for NMR shieldings in molecular and solid state
systems. In general, excellent agreement between the aforementioned methods is
obtained. Scalar relativistic effects are shown to be quite large for nuclei in
molecules in the deshielded limit. The small component makes up a substantial
part of the relativistic corrections.Comment: 3 figures, supplementary material include
Energetics of positron states trapped at vacancies in solids
We report a computational first-principles study of positron trapping at
vacancy defects in metals and semiconductors. The main emphasis is on the
energetics of the trapping process including the interplay between the positron
state and the defect's ionic structure and on the ensuing annihilation
characteristics of the trapped state. For vacancies in covalent semiconductors
the ion relaxation is a crucial part of the positron trapping process enabling
the localization of the positron state. However, positron trapping does not
strongly affect the characteristic features of the electronic structure, e.g.,
the ionization levels change only moderately. Also in the case of metal
vacancies the positron-induced ion relaxation has a noticeable effect on the
calculated positron lifetime and momentum distribution of annihilating
electron-positron pairs.Comment: Submitted to Physical Review B on 17 April 2007. Revised version
submitted on 6 July 200
The random phase approximation applied to ice
Standard density functionals without van der Waals interactions yield an
unsatisfactory description of ice phases, specifically, high density phases
occurring under pressure are too unstable compared to the common low density
phase I observed at ambient conditions. Although the description is
improved by using functionals that include van der Waals interactions, the
errors in relative volumes remain sizable. Here we assess the random phase
approximation (RPA) for the correlation energy and compare our results to
experimental data as well as diffusion Monte Carlo data for ice. The RPA yields
a very balanced description for all considered phases, approaching the accuracy
of diffusion Monte Carlo in relative energies and volumes. This opens a route
towards a concise description of molecular water phases on surfaces and in
cavities
Phonon spectrum and soft-mode behavior of MgCNi_3
Temperature dependent inelastic neutron-scattering measurements of the
generalized phonon density-of-states for superconducting MgCNi_3, T_c=8 K, give
evidence for a soft-mode behavior of low-frequency Ni phonon modes. Results are
compared with ab initio density functional calculations which suggest an
incipient lattice instability of the stoichiometric compound with respect to Ni
vibrations orthogonal to the Ni-C bond direction.Comment: 4 pages, 5 figure
Magnetic properties of 3d-impurities substituted in GaAs
We have calculated the magnetic properties of substituted 3d-impurities
(Cr-Ni) in a GaAs host by means of first principles electronic structure
calculations. We provide a novel model explaining the ferromagnetic long rang
order of III-V dilute magnetic semiconductors. The origin of the ferromagnetism
is shown to be due to delocalized spin-uncompensated As dangling bond
electrons. Besides the quantitative prediction of the magnetic moments, our
model provides an understanding of the halfmetallicity, and the raise of the
critical temperature with the impurity concentration
Toward one-band superconductivity in MgB2
The two-gap model for superconductivity in MgB2 predicts that interband
impurity scattering should be pair breaking, reducing the critical temperature.
This is perhaps the only prediction of the model that has not been confirmed
experimentally. It was previously shown theoretically that common
substitutional impurities lead to negligible interband scattering - if the
lattice is assumed not to distort. Here we report theoretical results showing
that certain impurities can indeed produce lattice distortions sufficiently
large to create measurable interband scattering. On this basis, we predict that
isoelectronic codoping with Al and Na will provide a decisive test of the
two-gap model.Comment: 4 pages, 2 figures, to appear in Phys. Rev.
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