5,975 research outputs found
Electronic structure of copper intercalated transition metal dichalcogenides: First-principles calculations
We report first principles calculations, within density functional theory, of
copper intercalated titanium diselenides, CuxTiSe2, for values of x ranging
from 0 to 0.11. The effect of intercalation on the energy bands and densities
of states of the host material is studied in order to better understand the
cause of the superconductivity that was recently observed in these structures.
We find that charge transfer from the copper atoms to the metal dichalcogenide
host layers causes a gradual reduction in the number of holes in the otherwise
semi-metallic pristine TiSe2, thus suppressing the charge density wave
transition at low temperatures, and a corresponding increase in the density of
states at the Fermi level. These effects are probably what drive the
superconducting transition in the intercalated systems.Comment: 8 pages, 6 figure
Stabilization of the high-spin state of Co in LaCoRhO
The rhodium doping in the LaCoRhO perovskite series
() has been studied by X-ray diffraction, electric transport and
magnetization measurements, complemented by electronic structure GGA+U
calculations in supercell for different concentration regimes. No charge
transfer between Co and Rh is evidenced. The diamagnetic ground
state of LaCoO, based on Co in low-spin (LS) state, is disturbed
even by a small doping of Rh. The driving force is the elastic energy connected
with incorporation of a large Rh cation into the matrix of small LS
Co cations, which is relaxed by formation of large Co in
high-spin (HS) state in the next-nearest sites to the inserted Rh atom. With
increasing temperature, the population of Co in HS state increases
through thermal excitation, and a saturated phase is obtained close to room
temperature, consisting of a nearest-neighbor correlation of small (LS
Co) and large (HS Co and LS Rh) cations in a kind of
double perovskite structure. The stabilizing role of elastic and electronic
energy contributions is demonstrated in supercell calculations for dilute Rh
concentration compared to other dopants with various trivalent ionic radius.Comment: 8 pages, 8 figure
Beyond the local approximation to exchange and correlation: the role of the Laplacian of the density in the energy density of Si
We model the exchange-correlation (XC) energy density of the Si crystal and
atom as calculated by variational Monte Carlo (VMC) methods with a gradient
analysis beyond the local density approximation (LDA). We find the Laplacian of
the density to be an excellent predictor of the discrepancy between VMC and LDA
energy densities in each system. A simple Laplacian-based correction to the LDA
energy density is developed by means of a least square fit to the VMC XC energy
density for the crystal, which fits the homogeneous electron gas and Si atom
without further effort.Comment: 4 pages, 3 figures, submitted to Phys. Rev. Let
Polarization and Charge Transfer in the Hydration of Chloride Ions
A theoretical study of the structural and electronic properties of the
chloride ion and water molecules in the first hydration shell is presented. The
calculations are performed on an ensemble of configurations obtained from
molecular dynamics simulations of a single chloride ion in bulk water. The
simulations utilize the polarizable AMOEBA force field for trajectory
generation, and MP2-level calculations are performed to examine the electronic
structure properties of the ions and surrounding waters in the external field
of more distant waters. The ChelpG method is employed to explore the effective
charges and dipoles on the chloride ions and first-shell waters. The Quantum
Theory of Atoms in Molecules (QTAIM) is further utilized to examine charge
transfer from the anion to surrounding water molecules.
From the QTAIM analysis, 0.2 elementary charges are transferred from the ion
to the first-shell water molecules. The default AMOEBA model overestimates the
average dipole moment magnitude of the ion compared with the estimated quantum
mechanical value. The average magnitude of the dipole moment of the water
molecules in the first shell treated at the MP2 level, with the more distant
waters handled with an AMOEBA effective charge model, is 2.67 D. This value is
close to the AMOEBA result for first-shell waters (2.72 D) and is slightly
reduced from the bulk AMOEBA value (2.78 D). The magnitude of the dipole moment
of the water molecules in the first solvation shell is most strongly affected
by the local water-water interactions and hydrogen bonds with the second
solvation shell, rather than by interactions with the ion.Comment: Slight revision, in press at J. Chem. Phy
Quantifying spin Hall angles from spin pumping: Experiments and Theory
Spin Hall effects intermix spin and charge currents even in nonmagnetic
materials and, therefore, ultimately may allow the use of spin transport
without the need for ferromagnets. We show how spin Hall effects can be
quantified by integrating permalloy/normal metal (N) bilayers into a coplanar
waveguide. A dc spin current in N can be generated by spin pumping in a
controllable way by ferromagnetic resonance. The transverse dc voltage detected
along the permalloy/N has contributions from both the anisotropic
magnetoresistance (AMR) and the spin Hall effect, which can be distinguished by
their symmetries. We developed a theory that accounts for both. In this way, we
determine the spin Hall angle quantitatively for Pt, Au and Mo. This approach
can readily be adapted to any conducting material with even very small spin
Hall angles.Comment: 4 pages, 4 figure
Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material
Hydrogen storage capacity, stability, bonding mechanism and the electronic
structure of polylithiated molecules (OLi2) functionalized graphane (CH) has
been studied by means of first principle density functional theory (DFT).
Molecular dynamics (MD) have confirmed the stability, while Bader charge
analysis describe the bonding mechanism of OLi2 with CH. The binding energy of
OLi2 on CH sheet has been found to be large enough to ensure its uniform
distribution without any clustering. It has been found that each OLi2 unit can
adsorb up to six H2 molecules resulting into a storage capacity of 12.90 wt%
with adsorption energies within the range of practical H2 storage application.Comment: 11 pages, 4 figures, 1 table, Phys. Chem. Chem. Phys. (submitted
MUBs inequivalence and affine planes
There are fairly large families of unitarily inequivalent complete sets of
N+1 mutually unbiased bases (MUBs) in C^N for various prime powers N. The
number of such sets is not bounded above by any polynomial as a function of N.
While it is standard that there is a superficial similarity between complete
sets of MUBs and finite affine planes, there is an intimate relationship
between these large families and affine planes. This note briefly summarizes
"old" results that do not appear to be well-known concerning known families of
complete sets of MUBs and their associated planes.Comment: This is the version of this paper appearing in J. Mathematical
Physics 53, 032204 (2012) except for format changes due to the journal's
style policie
Electronic band structure, Fermi surface, and elastic properties of new 4.2K superconductor SrPtAs from first-principles calculations
The hexagonal phase SrPtAs (s.g. P6/mmm; #194) with a honeycomb lattice
structure very recently was declared as a new low-temperature (TC ~ 4.2K)
superconductor. Here by means of first-principles calculations the optimized
structural parameters, electronic bands, Fermi surface, total and partial
densities of states, inter-atomic bonding picture, independent elastic
constants, bulk and shear moduli for SrPtAs were obtained for the first time
and analyzed in comparison with the related layered superconductor SrPt2As2.Comment: 8 pages, 4 figure
Understanding the Clean Interface between Covalent Si and Ionic Al2O3
The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3
heterointerface are investigated by first principles total energy calculations
combined with a newly developed "modified basin-hopping" method. It is found
that all interface Si atoms are fourfold coordinated due to the formation of
Si-O and unexpected covalent Si-Al bonds in the new abrupt interface model. And
the interface has perfect electronic properties in that the unpassivated
interface has a large LDA band gap and no gap levels. These results show that
it is possible to have clean semiconductor-oxide interfaces
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