913 research outputs found
The mystery of relationship of mechanics and field in the many-body quantum world
We have revealed three fatal errors incurred from a blind transferring of
quantum field methods into the quantum mechanics. This had tragic consequences
because it produced crippled model Hamiltonians, unfortunately considered
sufficient for a description of solids including superconductors. From there,
of course, Fr\"ohlich derived wrong effective Hamiltonian, from which incorrect
BCS theory arose.
1) Mechanical and field patterns cannot be mixed. Instead of field methods
applied to the mechanical Born-Oppenheimer approximation we have entirely to
avoid it and construct an independent and standalone field pattern. This leads
to a new form of the Bohr's complementarity on the level of composite systems.
2) We have correctly to deal with the center of gravity, which is under the
field pattern "materialized" in the form of new quasipartiles - rotons and
translons. This leads to a new type of relativity of internal and external
degrees of freedom and one-particle way of bypassing degeneracies (gap
formation).
3) The possible symmetry cannot be apriori loaded but has to be aposteriori
obtained as a solution of field equations, formulated in a general form without
translational or any other symmetry. This leads to an utterly revised view of
symmetry breaking in non-adiabatic systems, namely Jahn-Teller effect and
superconductivity. These two phenomena are synonyms and share a unique symmetry
breaking.Comment: 24 pages, 9 sections; remake of abstract, introduction and
conclusion; more physics, less philosoph
Electronic Properties of Boron and Nitrogen doped graphene: A first principles study
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by
B and N is studied using density functional theory. Our extensive band
structure and density of states calculations indicate that upon doping by N
(electron doping), the Dirac point in the graphene band structure shifts below
the Fermi level and an energy gap appears at the high symmetric K-point. On the
other hand, by B (hole doping), the Dirac point shifts above the Fermi level
and a gap appears. Upon co-doping of graphene by B and N, the energy gap
between valence and conduction bands appears at Fermi level and the system
behaves as narrow gap semiconductor. Obtained results are found to be in well
agreement with available experimental findings.Comment: 11 pages, 4 figures, 1 table, submitted to J. Nanopart. Re
Centre-of-mass separation in quantum mechanics: Implications for the many-body treatment in quantum chemistry and solid state physics
We address the question to what extent the centre-of-mass (COM) separation
can change our view of the many-body problem in quantum chemistry and solid
state physics. It was shown that the many-body treatment based on the
electron-vibrational Hamiltonian is fundamentally inconsistent with the
Born-Handy ansatz so that such a treatment can never respect the COM problem.
Born-Oppenheimer (B-O) approximation reveals some secret: it is a limit case
where the degrees of freedom can be treated in a classical way. Beyond the B-O
approximation they are inseparable in principle. The unique covariant
description of all equations with respect to individual degrees of freedom
leads to new types of interaction: besides the known vibronic (electron-phonon)
one the rotonic (electron-roton) and translonic (electron-translon)
interactions arise. We have proved that due to the COM problem only the
hypervibrations (hyperphonons, i.e. phonons + rotons + translons) have true
physical meaning in molecules and crystals; nevertheless, the use of pure
vibrations (phonons) is justified only in the adiabatic systems. This fact
calls for the total revision of our contemporary knowledge of all non-adiabatic
effects, especially the Jahn-Teller effect and superconductivity. The vibronic
coupling is responsible only for removing of electron (quasi)degeneracies but
for the explanation of symmetry breaking and forming of structure the rotonic
and translonic coupling is necessary.Comment: 39 pages, 11 sections, 3 appendice
Tracing magnetism and pairing in FeTe-based systems
In order to examine the interplay between magnetism and superconductivity, we
monitor the non- superconducting chalcogenide FeTe and follow its transitions
under insertion of oxygen, doping with Se and vacancies of Fe using
spin-polarized band structure methods (LSDA with GGA) starting from the
collinear and bicollinear magnetic arrangements. We use a supercell of Fe8Te8
as our starting point so that it can capture local changes in magnetic moments.
The calculated values of magnetic moments agree well with available
experimental data while oxygen insertions lead to significant changes in the
bicollinear or collinear magnetic moments. The total energies of these systems
indicate that the collinear-derived structure is the more favorable one prior
to a possible superconducting transition. Using a 8-site Betts-cluster-based
lattice and the Hubbard model, we show why this structure favors electron or
hole pairing and provides clues to a common understanding of charge and spin
pairing in the cuprates, pnictides and chalcogenides
Electronic Structures of S-Doped Capped C-SWNT from First Principles Study
The semiconducting single-walled carbon nanotube (C-SWNT) has been synthesized by S-doping, and they have extensive potential application in electronic devices. We investigated the electronic structures of S-doped capped (5, 5) C-SWNT with different doping position using first principles calculations. It is found that the electronic structures influence strongly on the workfunction without and with external electric field. It is considered that the extended wave functions at the sidewall of the tube favor for the emission properties. With the S-doping into the C-SWNT, the HOMO and LUMO charges distribution is mainly more localized at the sidewall of the tube and the presence of the unsaturated dangling bond, which are believed to enhance workfunction. When external electric field is applied, the coupled states with mixture of localized and extended states are presented at the cap, which provide the lower workfunction. In addition, the wave functions close to the cap have flowed to the cap as coupled states and to the sidewall of the tube mainly as extended states, which results in the larger workfunction. It is concluded that the S-doped C-SWNT is not incentive to be applied in field emitter fabrication. The results are also helpful to understand and interpret the application in other electronic devices
Carrier-mediated magnetoelectricity in complex oxide heterostructures
While tremendous success has been achieved to date in creating both single
phase and composite magnetoelectric materials, the quintessential
electric-field control of magnetism remains elusive. In this work, we
demonstrate a linear magnetoelectric effect which arises from a novel
carrier-mediated mechanism, and is a universal feature of the interface between
a dielectric and a spin-polarized metal. Using first-principles density
functional calculations, we illustrate this effect at the SrRuO/SrTiO
interface and describe its origin. To formally quantify the magnetic response
of such an interface to an applied electric field, we introduce and define the
concept of spin capacitance. In addition to its magnetoelectric and spin
capacitive behavior, the interface displays a spatial coexistence of magnetism
and dielectric polarization suggesting a route to a new type of interfacial
multiferroic
Review of biorthogonal coupled cluster representations for electronic excitation
Single reference coupled-cluster (CC) methods for electronic excitation are
based on a biorthogonal representation (bCC) of the (shifted) Hamiltonian in
terms of excited CC states, also referred to as correlated excited (CE) states,
and an associated set of states biorthogonal to the CE states, the latter being
essentially configuration interaction (CI) configurations. The bCC
representation generates a non-hermitian secular matrix, the eigenvalues
representing excitation energies, while the corresponding spectral intensities
are to be derived from both the left and right eigenvectors. Using the
perspective of the bCC representation, a systematic and comprehensive analysis
of the excited-state CC methods is given, extending and generalizing previous
such studies. Here, the essential topics are the truncation error
characteristics and the separability properties, the latter being crucial for
designing size-consistent approximation schemes. Based on the general order
relations for the bCC secular matrix and the (left and right) eigenvector
matrices, formulas for the perturbation-theoretical (PT) order of the
truncation errors (TEO) are derived for energies, transition moments, and
property matrix elements of arbitrary excitation classes and truncation levels.
In the analysis of the separability properties of the transition moments, the
decisive role of the so-called dual ground state is revealed. Due to the use of
CE states the bCC approach can be compared to so-called intermediate state
representation (ISR) methods based exclusively on suitably orthonormalized CE
states. As the present analysis shows, the bCC approach has decisive advantages
over the conventional CI treatment, but also distinctly weaker TEO and
separability properties in comparison with a full (and hermitian) ISR method
Pressure dependent electronic properties of MgO polymorphs: A first-principles study of Compton profiles and autocorrelation functions
The first-principles periodic linear combination of atomic orbitals method
within the framework of density functional theory implemented in the CRYSTAL06
code has been applied to explore effect of pressure on the Compton profiles and
autocorrelation functions of MgO. Calculations are performed for the B1, B2,
B3, B4, B8_1 and h-MgO polymorphs of MgO to compute lattice constants and bulk
moduli. The isothermal enthalpy calculations predict that B4 to B8_1, h-MgO to
B8_1, B3 to B2, B4 to B2 and h-MgO to B2 transitions take place at 2, 9, 37, 42
and 64 GPa respectively. The high pressure transitions B8_1 to B2 and B1 to B2
are found to occur at 340 and 410 GPa respectively. The pressure dependent
changes are observed largely in the valence electrons Compton profiles whereas
core profiles are almost independent of the pressure in all MgO polymorphs.
Increase in pressure results in broadening of the valence Compton profiles. The
principal maxima in the second derivative of Compton profiles shifts towards
high momentum side in all structures. Reorganization of momentum density in the
B1 to B2 structural phase transition is seen in the first and second
derivatives before and after the transition pressure. Features of the
autocorrelation functions shift towards lower r side with increment in
pressure.Comment: 19 pages, 8 figures, accepted for publication in Journal of Materials
Scienc
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