523 research outputs found
Crystal structure of LaTiO_3.41 under pressure
The crystal structure of the layered, perovskite-related LaTiO_3.41
(La_5Ti_5O_{17+\delta}) has been studied by synchrotron powder x-ray
diffraction under hydrostatic pressure up to 27 GPa (T = 295 K). The
ambient-pressure phase was found to remain stable up to 18 GPa. A sluggish, but
reversible phase transition occurs in the range 18--24 GPa. The structural
changes of the low-pressure phase are characterized by a pronounced anisotropy
in the axis compressibilities, which are at a ratio of approximately 1:2:3 for
the a, b, and c axes. Possible effects of pressure on the electronic properties
of LaTiO_3.41 are discussed.Comment: 5 pages, 6 figure
Maximizing nearest neighbour entanglement in finitely correlated qubit--chains
We consider translationally invariant states of an infinite one dimensional
chain of qubits or spin-1/2 particles. We maximize the entanglement shared by
nearest neighbours via a variational approach based on finitely correlated
states. We find an upper bound of nearest neighbour concurrence equal to
C=0.434095 which is 0.09% away from the bound C_W=0.434467 obtained by a
completely different procedure. The obtained state maximizing nearest neighbour
entanglement seems to approximate the maximally entangled mixed states (MEMS).
Further we investigate in detail several other properties of the so obtained
optimal state.Comment: 12 pages, 4 figures, 2nd version minor change
The 5f localization/delocalization in square and hexagonal americium monolayers: A FP-LAPW electronic structure study
The electronic and geometrical properties of bulk americium and square and
hexagonal americium monolayers have been studied with the full-potential
linearized augmented plane wave (FP-LAPW) method. The effects of several common
approximations are examined: (1) non-spin polarization (NSP) vs. spin
polarization (SP); (2) scalar-relativity (no spin-orbit coupling (NSO)) vs.
full-relativity (i.e., with spin-orbit (SO) coupling included); (3)
local-density approximation (LDA) vs. generalized-gradient approximation (GGA).
Our results indicate that both spin polarization and spin orbit coupling play
important roles in determining the geometrical and electronic properties of
americium bulk and monolayers. A compression of both americium square and
hexagonal monolayers compared to the americium bulk is also observed. In
general, the LDA is found to underestimate the equilibrium lattice constant and
give a larger total energy compared to the GGA calculations. While spin orbit
coupling shows a similar effect on both square and hexagonal monolayer
calculations regardless of the model, GGA versus LDA, an unusual spin
polarization effect on both square and hexagonal monolayers is found in the LDA
results as compared with the GGA results. The 5f delocalization transition of
americium is employed to explain our observed unusual spin polarization effect.
In addition, our results at the LDA level of theory indicate a possible 5f
delocalization could happen in the americium surface within the same Am II (fcc
crystal structure) phase, unlike the usually reported americium 5f
delocalization which is associated with crystal structure change. The
similarities and dissimilarities between the properties of an Am monolayer and
a Pu monolayer are discussed in detail.Comment: 22 pages, 8 figure
Quorum of observables for universal quantum estimation
Any method for estimating the ensemble average of arbitrary operator
(observables or not, including the density matrix) relates the quantity of
interest to a complete set of observables, i.e. a quorum}. This corresponds to
an expansion on an irreducible set of operators in the Liouville space. We give
two general characterizations of these sets. All the known unbiased
reconstruction techniques, i.e. ``quantum tomographies'', can be described in
this framework. New operatorial resolutions are given that can be used to
implement novel reconstruction schemes.Comment: Latex, no figure
Eutactic quantum codes
We consider sets of quantum observables corresponding to eutactic stars.
Eutactic stars are systems of vectors which are the lower dimensional
``shadow'' image, the orthogonal view, of higher dimensional orthonormal bases.
Although these vector systems are not comeasurable, they represent redundant
coordinate bases with remarkable properties. One application is quantum secret
sharing.Comment: 6 page
A Density Functional Study of Atomic Hydrogen and Oxygen Chemisorption on the Relaxed (0001) Surface of Double Hexagonal Close Packed Americium
Ab initio total energy calculations within the framework of density
functional theory have been performed for atomic hydrogen and oxygen
chemisorption on the (0001) surface of double hexagonal packed americium using
a full-potential all-electron linearized augmented plane wave plus local
orbitals method. Chemisorption energies were optimized with respect to the
distance of the adatom from the relaxed surface for three adsorption sites,
namely top, bridge, and hollow hcp sites, the adlayer structure corresponding
to coverage of a 0.25 monolayer in all cases. Chemisorption energies were
computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at
the fully relativistic level (with spin-orbit coupling SOC). The two-fold
bridge adsorption site was found to be the most stable site for O at both the
NSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and
8.368 eV respectively, while the three-fold hollow hcp adsorption site was
found to be the most stable site for H with chemisorption energies of 3.136 eV
at the NSOC level and 3.217 eV at the SOC level. The respective distances of
the H and O adatoms from the surface were found to be 1.196 Ang. and 1.164 Ang.
Overall our calculations indicate that chemisorption energies in cases with SOC
are slightly more stable than the cases with NSOC in the 0.049-0.238 eV range.
The work functions and net magnetic moments respectively increased and
decreased in all cases compared with the corresponding quantities of bare dhcp
Am (0001) surface. The partial charges inside the muffin-tins, difference
charge density distributions, and the local density of states have been used to
analyze the Am-adatom bond interactions in detail. The implications of
chemisorption on Am 5f electron localization-delocalization are also discussed.Comment: 9 Tables, 5 figure
A first-principles comparison of the electronic properties of MgC_{y}Ni_{3} and ZnC_{y}Ni_{3} alloys
First-principles, density-functional-based electronic structure calculations
are employed to study the changes in the electronic properties of ZnC_{y}Ni_{3}
and MgC_{y}Ni_{3} using the Korringa-Kohn-Rostoker coherent-potential
approximation method in the atomic sphere approximation (KKR-ASA CPA). As a
function of decreasing C at%, we find a steady decrease in the lattice constant
and bulk modulus in either alloys. However, the pressure derivative of the bulk
modulus displays an opposite trend. Following the Debye model, which relates
the pressure derivative of the bulk modulus with the average phonon frequency
of the crystal, it can thus be argued that ZnCNi_{3} and its disordered alloys
posses a different phonon spectra in comparison to its MgCNi_{3} counterparts.
This is further justified by the marked similarity we find in the electronic
structure properties such as the variation in the density of states and the
Hopfield parameters calculated for these alloys. The effects on the equation of
state parameters and the density of states at the Fermi energy, for partial
replacement of Mg by Zn are also discussed.Comment: 19 pages, 15 figure
The diagonalization method in quantum recursion theory
As quantum parallelism allows the effective co-representation of classical
mutually exclusive states, the diagonalization method of classical recursion
theory has to be modified. Quantum diagonalization involves unitary operators
whose eigenvalues are different from one.Comment: 15 pages, completely rewritte
Space efficient opposed-anvil high-pressure cell and its application to optical and NMR measurements up to 9 GPa
We have developed a new type of opposed-anvil high pressure cell with
substantially improved space efficiency. The clamp cell and the gasket are made
of non-magnetic Ni-Cr-Al alloy. Non-magnetic tungsten carbide (NMWC) is used
for the anvils. The assembled cell with the dimension \phi 29mm \times 41mm is
capable of generating pressure up to 9 GPa over a relatively large volume of 7
mm3. Our cell is particularly suitable for those experiments which require
large sample space to achieve good signal-to-noise ratio, such as the nuclear
magnetic resonance (NMR) experiment. Argon is used as the pressure transmitting
medium to obtain good hydrostaticity. The pressure was calibrated in situ by
measuring the fluorescence from ruby through a transparent moissanite (6H-SiC)
window. We have measured the pressure and temperature dependences of the 63Cu
nuclear-quadrupole-resonance (NQR) frequency of Cu2O, the in-plane Knight shift
of metallic tin, and the Knight shift of platinum. These quantities can be used
as reliable manometers to determine the pressure values in situ during the
NMR/NQR experiments up to 9 GPa.Comment: 9 pages, 5 figures, 3 tables, accepted for publication in J. Phys.
Soc. Jp
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