1,330 research outputs found
Orbital magnetization and Chern number in a supercell framework: Single k-point formula
The key formula for computing the orbital magnetization of a crystalline
system has been recently found [D. Ceresoli, T. Thonhauser, D. Vanderbilt, R.
Resta, Phys. Rev. B {\bf 74}, 024408 (2006)]: it is given in terms of a
Brillouin-zone integral, which is discretized on a reciprocal-space mesh for
numerical implementation. We find here the single -point limit, useful
for large enough supercells, and particularly in the framework of
Car-Parrinello simulations for noncrystalline systems. We validate our formula
on the test case of a crystalline system, where the supercell is chosen as a
large multiple of the elementary cell. We also show that--somewhat
counterintuitively--even the Chern number (in 2d) can be evaluated using a
single Hamiltonian diagonalization.Comment: 4 pages, 3 figures; appendix adde
Electron Localization in the Insulating State
The insulating state of matter is characterized by the excitation spectrum,
but also by qualitative features of the electronic ground state. The insulating
ground wavefunction in fact: (i) sustains macroscopic polarization, and (ii) is
localized. We give a sharp definition of the latter concept, and we show how
the two basic features stem from essentially the same formalism. Our approach
to localization is exemplified by means of a two--band Hubbard model in one
dimension. In the noninteracting limit the wavefunction localization is
measured by the spread of the Wannier orbitals.Comment: 5 pages including 3 figures, submitted to PR
The Quantum-Mechanical Position Operator in Extended Systems
The position operator (defined within the Schroedinger representation in the
standard way) becomes meaningless when periodic boundary conditions are adopted
for the wavefunction, as usual in condensed matter physics. We show how to
define the position expectation value by means of a simple many-body operator
acting on the wavefunction of the extended system. The relationships of the
present findings to the Berry-phase theory of polarization are discussed.Comment: Four pages in RevTe
Towards a bulk theory of flexoelectricity
Flexoelectricity is the linear response of polarization to a strain gradient.
Here we address the simplest class of dielectrics, namely elemental cubic
crystals, and we prove that therein there is no extrinsic (i.e. surface)
contribution to flexoelectricity in the thermodynamic limit. The flexoelectric
tensor is expressed as a bulk response of the solid, manifestly independent of
surface configurations. Furthermore, we prove that the flexoelectric responses
induced by a long-wavelength phonon and by a uniform strain gradient are
identical.Comment: 5 pages, 1 figure (2 panels
Theory of Orbital Magnetization in Solids
In this review article, we survey the relatively new theory of orbital
magnetization in solids-often referred to as the "modern theory of orbital
magnetization"-and its applications. Surprisingly, while the calculation of the
orbital magnetization in finite systems such as atoms and molecules is straight
forward, in extended systems or solids it has long eluded calculations owing to
the fact that the position operator is ill-defined in such a context.
Approaches that overcome this problem were first developed in 2005 and in the
first part of this review we present the main ideas reaching from a Wannier
function approach to semi-classical and finite-temperature formalisms. In the
second part, we describe practical aspects of calculating the orbital
magnetization, such as taking k-space derivatives, a formalism for
pseudopotentials, a single k-point derivation, a Wannier interpolation scheme,
and DFT specific aspects. We then show results of recent calculations on Fe,
Co, and Ni. In the last part of this review, we focus on direct applications of
the orbital magnetization. In particular, we will review how properties such as
the nuclear magnetic resonance shielding tensor and the electron paramagnetic
resonance g-tensor can elegantly be calculated in terms of a derivative of the
orbital magnetization
Berry phases in superconducting transitions
I generalize the concept of Berry's geometrical phase for quasicyclic
Hamiltonians to the case in which the ground state evolves adiabatically to an
excited state after one cycle, but returns to the ground state after an integer
number of cycles. This allows to extend the charge Berry phase gamma_c related
to the macroscopic polarization, to many-body systems with fractional number of
particles per site. Under certain conditions, gamma_c and the spin Berry phase
gamma_s jump in pi at the boundary of superconducting phases. In the extended
Hubbard chain with on-site attraction U and nearest-neighbor interaction V at
quarter filling, the transitions detected agree very well with exact results in
two limits solved by the Bethe ansatz, and with previous numerical studies. In
chains with spin SU(2) symmetry, gamma_s jumps when a spin gap opens.Comment: 5 pages, 3 figures, accepted in Europhys. Let
Lattice Twisting Operators and Vertex Operators in Sine-Gordon Theory in One Dimension
In one dimension, the exponential position operators introduced in a theory
of polarization are identified with the twisting operators appearing in the
Lieb-Schultz-Mattis argument, and their finite-size expectation values
measure the overlap between the unique ground state and an excited state.
Insulators are characterized by . We identify with
ground-state expectation values of vertex operators in the sine-Gordon model.
This allows an accurate detection of quantum phase transitions in the
universality classes of the Gaussian model. We apply this theory to the
half-filled extended Hubbard model and obtain agreement with the level-crossing
approach.Comment: 4 pages, 3 figure
Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals
We derive a multi-band formulation of the orbital magnetization in a normal
periodic insulator (i.e., one in which the Chern invariant, or in 2d the Chern
number, vanishes). Following the approach used recently to develop the
single-band formalism [T. Thonhauser, D. Ceresoli, D. Vanderbilt, and R. Resta,
Phys. Rev. Lett. {\bf 95}, 137205 (2005)], we work in the Wannier
representation and find that the magnetization is comprised of two
contributions, an obvious one associated with the internal circulation of
bulk-like Wannier functions in the interior and an unexpected one arising from
net currents carried by Wannier functions near the surface. Unlike the
single-band case, where each of these contributions is separately
gauge-invariant, in the multi-band formulation only the \emph{sum} of both
terms is gauge-invariant. Our final expression for the orbital magnetization
can be rewritten as a bulk property in terms of Bloch functions, making it
simple to implement in modern code packages. The reciprocal-space expression is
evaluated for 2d model systems and the results are verified by comparing to the
magnetization computed for finite samples cut from the bulk. Finally, while our
formal proof is limited to normal insulators, we also present a heuristic
extension to Chern insulators (having nonzero Chern invariant) and to metals.
The validity of this extension is again tested by comparing to the
magnetization of finite samples cut from the bulk for 2d model systems. We find
excellent agreement, thus providing strong empirical evidence in favor of the
validity of the heuristic formula.Comment: 14 pages, 8 figures. Fixed a typo in appendix
DESIGN AND PERFORMANCE OF INTRA-TRAIN FEEDBACK SYSTEMS AT ATF2
The major goals of the final focus test beam line facility ATF2 are to provide electron beams with a few tens of nanometer beam sizes and beam stability control at the nanometer level. In order to achieve such a level of stability beam-based feedback systems are necessary at different timescales to correct static and dynamic effects. In particular, we present the design of intra-train feedback systems to correct the impact of fast jitter sources. We study a bunchto- bunch feedback system installed in the extraction line to combat the ring extraction transverse jitters. In addition, we design a bunch-to-bunch feedback system at the interaction point for correction of position jitter due to the fast vibration of the magnets in the final focus. Optimum feedback software algorithms are discussed and simulation results are presented
Halo and Tail Generation Studies for Linear Colliders
Halo particles in linear colliders can result in significant losses and serious background which may reduce the overall performances. We present a study of various halo generation processes with numerical estimates. The aim is to allow to predict and minimize the halo throughout the accelerator chain including the final focus up to the experimental detectors. We include estimates for the planned CLIC beam line
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