Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userElectronic structure of semiconductor nanoparticles from stochastic evaluation of imaginary-time path integral
107
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
In the Kohn-Sham orbital basis imaginary-time path integral for electrons in a semiconductor nanoparticle has a mild Fermion sign problem and is amenable to evaluation by the standard stochastic methods. This is evidenced by the simulations of silicon hydrogen-passivated nanocrystals, such as $Si_{35}H_{36},~Si_{87}H_{76},~Si_{147}H_{100}$ and $Si_{293}H_{172},$ which contain $176$ to $1344$ valence electrons and range in size $1.0 - 2.4~nm$, utilizing the output of density functional theory simulations. We find that approximating Fermion action with just the leading order polarization term results in a positive-definite integrand in the functional integral, and that it is a good approximation of the full action. We compute imaginary-time electron propagators in these nanocrystals and extract the energies of low-lying electron and hole levels. Our quasiparticle gap predictions agree with the results of high-precision calculations using $G_0W_0$ technique. This formalism can be extended to calculations of more complex excited states, such as excitons and trions.
rate research
Read More
We address the low-energy effective Hamiltonian of electron doped d0 perovskite semiconductors in cubic and tetragonal phases using the k*p method. The Hamiltonian depends on the spin-orbit interaction strength, on the temperature-dependent tetragonal distortion, and on a set of effective-mass parameters whose number is determined by the symmetry of the crystal. We explain how these parameters can be extracted from angle resolved photo-emission, Raman spectroscopy, and magneto-transport measurements and estimate their values in SrTiO3.
As proposed to describe putative continuous phase transitions between two ordered phases, the deconfined quantum critical point (DQCP) goes beyond the prevalent Landau-Ginzburg-Wilson (LGW) paradigm since its critical theory is not expressed in terms of the order parameters characterizing either state, but involves fractionalized degrees of freedom and an emergent symmetry. So far, great efforts have been spent on its equilibrium properties, but the nonequilibrium properties therein are largely unknown. Here we study the nonequilibrium dynamics of the DQCP via the imaginary-time evolution in the two-dimensional (2D) J-Q$_3$ model. We discover fascinating nonequilibrium scaling behaviors hinging on the process of fractionization and the dynamics of emergent symmetry associated with two length scales. Our findings not only constitute a new realm of nonequilibrium criticality in DQCP, but also offer a controllable knob by which to investigate the dynamics in strongly correlated systems.
Charge carrier injection performed in Pr0.7Ca0.3MnO3 (PCMO) hetero-structure junctions exhibits stable without electric fields and dramatic changes in both resistances and interface barriers, which are entirely different from behaviors of semiconductor devices. Disappearance and reversion of interface barriers suggest that the adjustable resistance switching of such hetero-structure oxide devices should associate with motion of charge carriers across interfaces. The results suggested that injected carriers should be still staying in devices and resulted in changes in properties, which guided to a carrier self-trapping and releasing picture in strongly correlated electronic framework. Observations in PCMO and oxygen deficient CeO2 devices show that oxides as functional materials could be used in microelectronics with some novel properties, in which interface is very important.
We construct a path-integral representation of the generating functional for the dissipative dynamics of a classical magnetic moment as described by the stochastic generalization of the Landau-Lifshitz-Gilbert equation proposed by Brown, with the possible addition of spin-torque terms. In the process of constructing this functional in the Cartesian coordinate system, we critically revisit this stochastic equation. We present it in a form that accommodates for any discretization scheme thanks to the inclusion of a drift term. The generalized equation ensures the conservation of the magnetization modulus and the approach to the Gibbs-Boltzmann equilibrium in the absence of non-potential and time-dependent forces. The drift term vanishes only if the mid-point Stratonovich prescription is used. We next reset the problem in the more natural spherical coordinate system. We show that the noise transforms non-trivially to spherical coordinates acquiring a non-vanishing mean value in this coordinate system, a fact that has been often overlooked in the literature. We next construct the generating functional formalism in this system of coordinates for any discretization prescription. The functional formalism in Cartesian or spherical coordinates should serve as a starting point to study different aspects of the out-of-equilibrium dynamics of magnets. Extensions to colored noise, micro-magnetism and disordered problems are straightforward.
The electronic structure of carbon shells of carbon encapsulated iron nanoparticles carbon encapsulated Fe@C has been studied by X-ray resonant emission and X-ray absorption spectroscopy. The recorded spectra have been compared to the density functional calculations of the electronic structure of graphene. It has been shown that an Fe@C carbon shell can be represented in the form of several graphene layers with Stone-Wales defects. The dispersion of energy bands of Fe@C has been examined using the measured C Ka resonant X-ray emission spectra.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
