Changes In External Potential Research Articles

Possible zero-magnetic field fractional quantization in In0.75Ga0.25As heterostructures

In this Letter, we report a systematic study of a structure found in zero magnetic field at or near 0.2 ×(e2/h) in In0.75Ga0.25As heterostructures, where e is the fundamental unit of charge and h is Planck's constant. This structure has been observed in many samples and stays at near constant conductance despite a large range of external potential changes, the stability indicating a quantum state. We have also studied the structure in the presence of high in-plane magnetic fields and find an anisotropy which can be related to the Rashba spin–orbit interaction and agrees with a recent theory based on the formation of coherent back-scattering. A possible state with conductance at 0.25 ×(e2/h) has also been found. The quantum states described here will help with the fundamental understanding of low-dimensional electronic systems with strong spin–orbit coupling and may offer new perspectives for future applications in quantum information schemes.

A Tale of Two Entangled Instabilities—The Dual Role of δ-O in HgBa2Can-1CunO2(n+1)+δ

Low-energy instabilities in the hole-doped cuprates include, besides short range antiferromagnetic fluctuations and superconductivity, also ubiquitous translational and rotational symmetry breakings. The overwhelming majority of interpretations of these possibly related properties rely on mappings onto three bands spanned by the three atomic orbitals Cu3d(x2−y2)(σ), O2px(σ), and O2py(σ), these three local orbitals spanning the Zhang–Rice band (ZRB), the lower Hubbard bands (LHB) and the upper Hubbard bands (UHB), respectively. Here we demonstrate by means of supercell Density Functional Theory (DFT) (a) how oxygen intercalation affects the structures of the buffer layers, and (b) how the attenuated crystal field pulls two additional oxygen bands in the CuO2 plane to the Fermi level. The self-consistent changes in electronic structure reflected in the corresponding changes in external potential comprise formal properties of the Hohenberg–Kohn theorems. Validation of present days’ approximate exchange-correlation potentials to capture these qualitative effects by means of supercell DFT is made by comparing computed doping dependent structural shifts to corresponding experimentally observed correlations. The simplest generalization of Bardeen–Cooper–Schrieffer (BCS) theory is offered to articulate high-critical temperature superconductivity (HTS) from a normal state where crystal field causes states related to two non-hybridizing bands to coalesce at EF.

Effect of disorder potential on domain switching behavior in polymer ferroelectric films

Nanoscale switching dynamics in spin-coated ferroelectric copolymer films of polyvinylidene fluoride–trifluoroethylene (PVDF–TrFE 75/25) has been investigated via high-resolution real-space imaging of electrically induced domain structure evolution using resonance-enhanced piezoresponse force microscopy. It has been shown that in strongly imprinted films application of switching pulses of opposite polarity results in qualitatively different domain switching dynamics. A distinct feature of domain dynamics is roughening of the domains walls during switching to the preferred polarization state as opposed to smooth domain boundaries during switching to the opposite direction. The observed switching behavior is explained by a combined effect of the spatially uniform built-in electric field and local disorder potential. Application of the external potential changes the balance between the two and creates conditions under which domain growth is dominated either by the average built-in electric field or local random-bond disorder potential.

Anharmonicity-induced resonances for ultracold atoms and their detection

When two atoms interact in the presence of an anharmonic potential, such as an optical lattice, the center of mass motion cannot be separated from the relative motion. In addition to generating a confinement-induced resonance (or shifting the position of an existing Feshbach resonance), the external potential changes the resonance picture qualitatively by introducing new resonances where molecular excited center of mass states cross the scattering threshold. We demonstrate the existence of these resonances, give their quantitative characterization in an optical superlattice and propose an experimental scheme to detect them through controlled sweeping of the magnetic field.

A coarse-grained density functional theory, chemical potential equalization and electric response in molecular systems

A simple coarse grained description of the electron density changes in molecular systems due to change in external potential, which may include the effect of external electric fields in addition to the potential due to the nuclei, has been proposed in terms of the induced atom–atom charges and atomic dipoles. The density functional perturbation theory has been used for deriving the expressions for the interaction energy and the effective chemical potentials in terms of these coarse grained variables. A route to the calculation of these quantities and hence the dipole polarizability of the molecular system is provided. The proposed approach would also be useful for obtaining polarizable charge based force field for intermolecular interaction in computer simulation.

Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory

In analogy to the electrophilicity, we define potentialphilicity indicators that represent energetically favorable ways to change the external potential of a molecule at fixed electron number. Similarly, we define a potentialphobicity to represent the least favorable way to change the external potential of a molecule. The resulting indicators should be useful for describing how molecular geometries change and predicting favorable and unfavorable ways for a reagent to approach a molecule. The linear response function enters plays a very important role in this approach, analogous to the role of the hardness for the electrophilicity or the hardness kernel for the Fukui function. The mathematical properties of the response function and its implications for these reactivity indicators are discussed in depth.

Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory

In analogy to the electrophilicity and the potentialphilicity, we define the chargephilicity and chargephobicity to describe the energetic response of a molecule to a change in its charge distribution. The chargephilicity captures the ‘best’ way to change the underlying charge distribution; the chargephobicity captures the ‘worst’ way to change the underlying charge distribution. The Coulomb potential induced by the linear-response function plays a very important role in this approach, analogous to the role of the hardness for the electrophilicity, the hardness kernel for the Fukui function, and the linear-response function for the potentialphilicity and potentialphobicity.

Relationships between the third-order reactivity indicators in chemical density-functional theory

Relationships between third-order reactivity indicators in the closed system [N, v(r)], open system [mu, v(r)], and density [rho(r)] pictures are derived. Our method of derivation unifies and extends known results. Among the relationships is a link between the third-order response of the energy to changes in the density and the quadratic response of the density to changes in external potential. This provides a link between hyperpolarizability and the system's sensitivity to changes in electron density. The dual descriptor is a unifying feature of many of the formulas we derive.

Theoretical support for using the Δ f( r) descriptor

The Δ f( r) descriptor characterizes the variations of the absolute hardness when the external potential changes. In this work, the Δ f( r) descriptor is regarded through three different theoretical points of view: its relations with the Fukui functions; its links with the covalent interaction energy; and finally its compliance with the Principle of Maximum Hardness. It appears from the three studies that the sign of the descriptor is able to characterize the electrophilic/nucleophilic behavior of a molecular site.

Electromigration of polyion homopolymers across biomembranes: a biophysical model

The analysis of polyion transmembrane translocation was performed using membrane electrical equivalent circuit. The dependence of polyion flux across membranes on time, membrane electrical conductance, membrane electrical capacitance, degree of polymerization, water solution conductance and applied transmembrane potential is discussed. The changes in polyion flux were up to 88% after 1 ms. Both the increase of polyion chain length and the decrease of membrane conductance resulted in the diminution of this effect. Inversion of flux direction was observed as a result of external potential changes. Reversal curves, representing the values of considered parameters for zero-flux were also shown. The replacement of a polyanion by a polycation of the same chain length resulted in the same shape of the surface plot but with opposite orientation. The analysis describes the effect of transmembrane potential on the translocation rate of polyanionic polysialic acid and polynucleotides, and polycationic peptides across membranes.

Local softness, scanning tunneling microscopy, and surface reactivity

Within the finite temperature extension of density functional theory, it is shown that local softness measures the ability of a chemical system to gain or donate charge as the external potential changes. This feature allows us to establish a formal connection between local softness and scanning tunneling microscopy (STM) images. We show that, under appropriate conditions, STM images can be used to measure local softness for surfaces. Finally, a potential application of those images as reactivity criteria within the context of the hard and soft acids and bases (HSAB) principle is discussed