Plane-wave States Research Articles

Topological and thermoelectric properties of double antiperovskite pnictides

Doubling the perovskite cell (double perovskite) has been found to open new possibilities for engineering functional materials, magnetic materials in particular. This route should be applicable to the antiperovskite (aPV) class. In the pnictide based double aPV (2aPV) class introduced here magnetism is very rare, and we address them as new topological materials, possibly with thermoelectric interest. We have found that the 2aPV supercell provides a systematically larger band gap that can serve to inhibit bulk conductivity, and also large spin–orbit coupling for band inversion. We present examples from a broad study of double antiperovskites focusing on the X6AA′B2 configuration, where X is the alkaline earth element and A and B are the group 5A pnictogens. We find that an ‘extended s’ state at the valence band minimum, described alternatively as a cation valence state or a modulated interstitial planewave state, plays a crucial role in both topological and thermoelectric properties. Several of these compounds may house topological phases, while transport calculations indicate they may also find themselves useful in thermoelectric applications.

Plane-wave final state for photoemission from nonplanar molecules at a metal-organic interface

In recent years, the method of orbital tomography has been a useful tool for the analysis of a variety of molecular systems. However, the underlying plane-wave final state has been largely expected to be applicable to planar molecules only. Here, we demonstrate on photoemission data from the molecule ${\mathrm{C}}_{60}$ adsorbed on Ag(110) that it can indeed be a valid approximation for truly three-dimensional molecules at a metal-organic interface. A comparison of the experimental data supported by density functional theory (DFT) calculations of the full interface and simulations of the photoemission process with a more exact final state enables the determination of the adsorption geometry and orientation of the ${\mathrm{C}}_{60}$ molecules in a monolayer on the Ag(110) surface. Additionally, charge transfer into the molecules is used to confirm the lifting in degeneracy of the ${t}_{\text{1u}}$ molecular orbitals as predicted by DFT calculations.

Microscopic Calculation of the Optical Model Potential from One Boson Exchange Poten­tials

A new method for calculating the optical model potential from One Boson Exchange Potentials (OBEPs) is developed. The G-matrix is calculated by solving the Bethe-Goldstone equation in momentum space. Using vector brackets these G-matrix elements can be transformed from the center of mass representation into the laboratory system. This allows the evaluation of the (r-matrix interaction between nucleons in bound states and those in a plane-wave state. The lowest order contribution to the real part of the potential comes from the Hartree-Fock term, while the lowest order contribution to the imaginary part comes from the two-particle-one-hole (2p1h) diagram. Calculations for 16O and 40Ca have been carried out. Local approximations are obtained by describing the results for the central part in terms of a Woods-Saxon potential and those for the spin-orbit part in terms of the corresponding derivatives. The dependence of these potentials on energy and angular momentum is discussed. The parameters for these local approximations are in good agreement with empirical fits.

Modulational instability and mixed breather–lump interaction solutions in the (2+1)-dimensional KMN equation

Under investigation is the (2[Formula: see text]+[Formula: see text]1)-dimensional KMN equation, which is a new extension of the well-known nonlinear Schrödinger equation. Firstly, we investigate the modulational instability (MI) of the plane wave states for this equation. Secondly, we explore several types of interesting mixed breather–lump solutions in orders [Formula: see text] and [Formula: see text] cases by using the generalized [Formula: see text]-fold Darboux transformation (DT). Moreover, we also provide the graphical analysis of such mixed interaction solutions to better understand their dynamical behavior. Finally, we sum up a few mathematical features to obtain special mixed interaction structures through the generalized [Formula: see text]-fold DT. The results obtained in this paper might excite the interest in nonlinear optics and relevant fields.

Ab initio studies of the structural, electronic and magnetic properties of stannite CuFe2-III-VI4 (III = Al, Ga, In and VI = S, Se, Te) alloys

The structural, magnetic and electronic properties of stannite CuFe2-III-VI4 (where III = Al, Ga, In and VI = S, Se, Te) quaternary alloys were investigated using the full-potential augmented plane wave and local states approach as implemented in the Wien2K. The effects of exchange and correlation functional were parameterized according to the generalized gradient approximation (GGA) and GGA + U approaches. The calculated lattice constants for these alloys are in reasonable agreement with available experimental data. We find that the band gap width decreases as the anion atomic number increase in the CuFe2-III-VI4 alloys while keeping the cation unchanged. The electronic density of states reveals different electronic character such as half-semiconducting, half-metallic and metallic depending on the cation (group III atom) or anion (group VI atom) considered. The magnetic moments within the GGA + U approach, for all the alloys considered (CuFe2AlS4, CuFe2AlSe4, CuFe2AlTe4, CuFe2GaS4, CuFe2GaSe4, CuFe2InS4, CuFe2InSe4 and CuFe2InTe4) are 8 μB except for CuFe2GaTe4 alloy, which is 7.95 μB. The observed magnetism in these alloys is mainly from the 3d states of Cu and Fe atoms. In conclusion, the study presents a theoretical investigation on the CuFe2-III-VI4 alloys within the GGA and GGA + U approaches.

Roton-Induced Bose Polaron in the Presence of Synthetic Spin-Orbit Coupling.

We predict the existence of a roton-induced Bose polaron for an impurity immersed in a three-dimensional Bose-Einstein condensate with Raman-laser-induced spin-orbit coupling, where the condensate is in a finite-momentum plane-wave state with an intriguing roton minimum in its excitation spectrum. This novel polaron is formed by dressing the impurity with roton excitations, instead of phonon excitations as in a conventional (i.e., phonon-induced) Bose polaron, and acquires a significant center-of-mass momentum and highly anisotropic effective mass. We find that the roton-induced polaron evolves from a phonon-induced polaron, as the interaction between impurity and atoms increases across a Feshbach resonance. The evolution is not smooth, and a first-order phase transition from a phonon- to roton-induced polaron is observed at a critical interaction strength.

Manifestly finite derivation of the quantum kink mass

In 1974 Dashen, Hasslacher and Neveu calculated the leading quantum correction to the mass of the kink in the scalar ϕ4 theory in 1+1 dimensions. The derivation relies on the identification of the perturbations about the kink as solutions of the Pöschl-Teller (PT) theory. They regularize the theory by placing it in a periodic box, although the kink is not itself periodic. They also require an ad hoc identification of plane wave and PT states which is difficult to interpret in the decompactified limit. We rederive the mass using the kink operator to recast this problem in terms of the PT Hamiltonian which we explicitly diagonalize using its exact eigenstates. We normal order from the beginning, rendering our theory finite so that no compactification is necessary. In our final expression for the kink mass, the form of the PT potential disappears, suggesting that our mass formula applies to other quantum solitons.

Thiadiazole-2-Thiol-5-Thione and 2,5-Dimercapto-1,3,4-Thiadiazol Tautomerism, Conformational Stability, Vibrational Assignments, Inhibitor Efficiency and Quantum Chemical Calculations

Abstract Raman (3700–100 cm−1) and infrared (4000–400 cm−1) spectra of 2,5-Dimercapto-1,3,4-thiadiazol (DMTD) were recorded in the solid phase. Six structures (1–6) were initially proposed for DMTD as a result of thiol-thione tautomerism and internal rotation(s) of thiol group(s) around the C–S bond. Quantum chemical calculations were carried out for an isolated molecule (1–6) using density functional theory (B3LYP) and ab initio MP2(full) methods utilizing 6-31G(d) and 6-311++G(d,p) basis sets which favor thiol-thione tautomerism (structure 4). Relaxed potential energy surface scans of structure 4 revealed an additional conformer (the thiol group is out-of-plane, structure 7) using the aforementioned methods at 6-311++G(d,p) basis set. For additional verification, plane-wave solid state calculations were carried out at PW91 and PBEsol came out in favor of conformer 7. This is in agreement with the computed/observed SH in-plane bending of S-7 (959/941 cm−1) rather than the one estimated at (880 cm−1) for S-4. Moreover, the observed split IR/Raman bands were found consistent with solid state calculated frequencies of S-7 assuming two molecules per unit cell bonded via H-bonding intermolecular interactions. Aided by vibrational frequency calculations, normal coordinate analysis, force constants and potential energy distributions (PEDs), a complete vibrational assignment for the observed IR and Raman bands is proposed herein. Furthermore, we have estimated the frontier molecular orbitals and atomic charges to account for the corrosion inhibition efficiency of DMTD along with its binding sites to the metal surface. Our results are discussed herein and compared to similar molecules whenever appropriate.

Can photoemission tomography be useful for small, strongly-interacting adsorbate systems?

Molecular orbital tomography, also termed photoemission tomography, which considers the final state as a simple plane wave, has been very successful in describing the photoemisson distribution of large adsorbates on noble metal surfaces. Here, following a suggestion by Bradshaw and Woodruff (2015 New J. Phys. 17 013033), we consider a small and strongly-interacting system, benzene adsorbed on palladium (110), to consider the extent of the problems that can arise with the final state simplification. Our angle-resolved photoemission experiments, supported by density functional theory calculations, substantiate and refine the previously determined adsorption geometry and reveal an energetic splitting of the frontier π-orbital due to a symmetry breaking which has remained unnoticed before. We find that, despite the small size of benzene and the comparably strong interaction with palladium, the overall appearance of the photoemission angular distributions can basically be understood within a plane wave final state approximation and yields a deeper understanding of the electronic structure of the interface. There are, however, noticeable deviations between measured and simulated angular patterns which we ascribe to molecule-substrate interactions and effects beyond a plane-wave final state description.

Real Time Quantum Dynamics of Spontaneous Translational Symmetry Breakage in the Early Stage of Photo-Induced Structural Phase Transitions

Real time quantum dynamics of the spontaneous translational symmetry breakage in the early stage of photo-induced structural phase transitions is reviewed and supplementally explained, under the guide of the Toyozawa theory, which is exactly in compliance with the conservation laws of the total momentum and energy. At the Franck-Condon state, an electronic excitation just created by a visible light, is in a plane wave state, which is extended all over the crystal. While, after the lattice relaxation having been completed, it is localized around a certain lattice site of the crystal, as a new excitation. Is there a sudden shrinkage of the excitation wave function, in between? No! The wave function never shrinks, but only the spatial (or inter lattice-site) quantum coherence (interference) of the excitation disappears, as the lattice relaxation proceeds. This is nothing but the spontaneous breakage of translational symmetry.

Modulation instability of a spin-1 Bose–Einstein condensate with spin–orbit coupling

We investigate the modulation instability (MI) of plane-wave states in a spin–orbit-coupled spin-1 Bose–Einstein condensate (BEC). The MI of the system can be adjusted by the intensities of the spin–orbit coupling (SOC), Raman coupling and atom–atom interactions. Our analysis shows that the MI of a system without the SOC and Raman coupling mainly occurs for repulsive density–density and spin–exchange interactions due to the combined effects coming from both of them. But when considering the SOC, a multi-peak structure appears in the momentum distribution for the instability, which may be thought of as a precursor to the generation of the stripe-type nonlinear excitations in such systems. The MI becomes more remarkable with increasing intensity of Raman coupling. In addition, the SOC inevitably contributes to the instability for the ternary superfluid regardless of the nature of the density–density and spin–exchange interactions.

Moving obstacle potential in a spin-orbit-coupled Bose-Einstein condensate

We investigate the dynamics around an obstacle potential moving in the plane-wave state of a pseudospin-$1/2$ Bose-Einstein condensate with Rashba spin-orbit coupling. We numerically investigate the dynamics of the system and find that it depends not only on the velocity of the obstacle but also significantly on the direction of obstacle motion, which are verified by a Bogoliubov analysis. The excitation diagram with respect to the velocity and direction is obtained. The dependence of the critical velocity on the strength of the spin-orbit coupling and the size of the obstacle is also investigated.

Understanding the photoemission distribution of strongly interacting two-dimensional overlayers

Photoemission tomography (PT), the analysis of the photoemission intensity distribution within the plane wave final-state approximation, is being established as a useful tool for extracting the electronic and geometric structure of weakly interacting organic overlayers. Here we present a simple method for extending PT, which until now has been based on the calculations of isolated molecules. By including the substrate and a damped plane-wave final state, we are able to simulate the photoemission intensity distribution of two-dimensional molecular overlayers with both strong intermolecular and molecule-substrate interactions, here demonstrated for the model system 3,4,9,10-perylene-tetracarboxylic dianhydride (PTCDA) on Cu(100). It is shown that the interaction and hybridization of the lowest unoccupied molecular orbital of PTCDA with substrate states leads to its occupation and the formation of a strongly dispersing intermolecular band, whose experimental magnitude of 1.1 eV and $k$-space periodicity is well reproduced theoretically.

Finite-temperature phases of two-dimensional spin-orbit-coupled bosons

We determine the finite temperature phase diagram of two dimensional bosons with two hyperfine (pseudo-spin) states coupled via Rashba-Dresselhaus spin-orbit interaction using classical field Monte Carlo calculations. For anisotropic spin-orbit coupling, we find a transition to a Berenzinskii-Kosterlitz-Thouless superfluid phase with quasi-long range order. We show that the spin-order of the quasi-condensate is driven by the anisotropy of interparticle interaction, favoring either a homogeneous plane wave state or stripe phase with broken translational symmetry. Both phases show characteristic behavior in the algebraically decaying spin density correlation function. For fully isotropic interparticle interaction, our calculations indicate a fractionalized quasi-condensate where the mean-field degeneracy of plane wave and stripe phase remains robust against critical fluctuations. In the case of fully isotropic spin-orbit coupling, the circular degeneracy of the single particle ground state destroys the algebraic ordered phase in the thermodynamic limit, but a cross-over remains for finite size systems.

Elimination of spiral waves in a locally connected chaotic neural network by a dynamic phase space constraint

In this study, a method is proposed that eliminates spiral waves in a locally connected chaotic neural network (CNN) under some simplified conditions, using a dynamic phase space constraint (DPSC) as a control method. In this method, a control signal is constructed from the feedback internal states of the neurons to detect phase singularities based on their amplitude reduction, before modulating a threshold value to truncate the refractory internal states of the neurons and terminate the spirals. Simulations showed that with appropriate parameter settings, the network was directed from a spiral wave state into either a plane wave (PW) state or a synchronized oscillation (SO) state, where the control vanished automatically and left the original CNN model unaltered. Each type of state had a characteristic oscillation frequency, where spiral wave states had the highest, and the intra-control dynamics was dominated by low-frequency components, thereby indicating slow adjustments to the state variables. In addition, the PW-inducing and SO-inducing control processes were distinct, where the former generally had longer durations but smaller average proportions of affected neurons in the network. Furthermore, variations in the control parameter allowed partial selectivity of the control results, which were accompanied by modulation of the control processes. The results of this study broaden the applicability of DPSC to chaos control and they may also facilitate the utilization of locally connected CNNs in memory retrieval and the exploration of traveling wave dynamics in biological neural networks.

Three-dimensional quaternionic condensations, Hopf invariants, and skyrmion lattices with synthetic spin-orbit coupling

We study the topological configurations of the two-component condensates of bosons with the three-dimensional $(3\mathrm{D}) \stackrel{P\vec}{\ensuremath{\sigma}}\ifmmode\cdot\else\textperiodcentered\fi{}\stackrel{P\vec}{p}$ Weyl-type spin-orbit coupling subject to a harmonic trapping potential. The topology of the condensate wave functions manifests in the quaternionic representation. In comparison to the $\text{U}(1)$ complex phase, the quaternionic phase manifold is ${S}^{3}$ and the spin orientations form the ${S}^{2}$ Bloch sphere through the first Hopf mapping. The spatial distributions of the quaternionic phases exhibit the 3D skyrmion configurations, and the spin distributions possess nontrivial Hopf invariants. Spin textures evolve from the concentric distributions at the weak spin-orbit coupling regime to the rotation symmetry-breaking patterns at the intermediate spin-orbit coupling regime. In the strong spin-orbit coupling regime, the single-particle spectra exhibit the Landau-level-type quantization. In this regime, the three-dimensional skyrmion lattice structures are formed when interactions are below the energy scale of Landau-level mixings. Sufficiently strong interactions can change condensates into spin-polarized plane-wave states or superpositions of two plane waves exhibiting helical spin spirals.

Stochastic growth dynamics and composite defects in quenched immiscible binary condensates

We study the topological configurations of the two-component condensates of bosons with the $3$D $\vec{\sigma}\cdot \vec{p}$ Weyl-type spin-orbit coupling subject to a harmonic trapping potential. The topology of the condensate wavefunctions manifests in the quaternionic representation. In comparison to the $U(1)$ complex phase, the quaternionic phase manifold is $S^3$ and the spin orientations form the $S^2$ Bloch sphere through the 1st Hopf mapping. The spatial distributions of the quaternionic phases exhibit the 3D skyrmion configurations, and the spin distributions possess non-trivial Hopf invariants. Spin textures evolve from the concentric distributions at the weak spin-orbit coupling regime to the rotation symmetry breaking patterns at the intermediate spin-orbit coupling regime. In the strong spin-orbit coupling regime, the single-particle spectra exhibit the Landau-level type quantization. In this regime, the three-dimensional skyrmion lattice structures are formed when interactions are below the energy scale of Landau level mixings. Sufficiently strong interactions can change condensates into spin-polarized plane-wave states, or, superpositions of two plane-waves exhibiting helical spin spirals.

Mean-field yrast spectrum and persistent currents in a two-component Bose gas with interaction asymmetry

We analyze the mean-field yrast spectrum of a two-component Bose gas in the ring geometry with arbitrary interaction asymmetry. Of particular interest is the possibility that the yrast spectrum develops local minima at which persistent superfluid flow can occur. By analyzing the mean-field energy functional, we show that local minima can be found at plane-wave states and arise when the system parameters satisfy certain inequalities. We then go on to show that these plane-wave states can be yrast states even when the yrast spectrum no longer exhibits a local minimum. Finally, we obtain conditions which establish when the plane-wave states cease to be yrast states. Specific examples illustrating the roles played by the various interaction asymmetries are presented.

Asymmetric Wave Propagation Through Saturable Nonlinear Oligomers

In the present paper we consider nonlinear dimers and trimers (more generally, oligomers) embedded within a linear Schrödinger lattice where the nonlinear sites are of saturable type. We examine the stationary states of such chains in the form of plane waves, and analytically compute their reflection and transmission coefficients through the nonlinear oligomer, as well as the corresponding rectification factors which clearly illustrate the asymmetry between left and right propagation in such systems. We examine not only the existence but also the dynamical stability of the plane wave states. Lastly, we generalize our numerical considerations to the more physically relevant case of Gaussian initial wavepackets and confirm that the asymmetry in the transmission properties also persists in the case of such wavepackets.

Zero-momentum coupling induced transitions of ground states in Rashba spin–orbit coupled Bose–Einstein condensates

We investigate the transitions of ground states induced by zero momentum (ZM) coupling in pseudospin-1/2 Rashba spin–orbit coupled Bose–Einstein condensates confined in a harmonic trap. In a weak harmonic trap, the condensate presents a plane wave (PW) state, a stripe state or a spin polarized ZM state, and the particle distribution of the stripe state is weighted equally at two points in the momentum space without ZM coupling. The presence of ZM coupling induces an imbalanced particle distribution in the momentum space, and leads to the decrease of the amplitude of the stripe state. When its strength exceeds a critical value, the system experiences the transition from stripe phase to PW phase. The boundary of these two phases is shifted and a new phase diagram spanned by the ZM coupling and the interatomic interactions is obtained. The presence of ZM coupling can also achieve the transition from ZM phase to PW phase. In a strong harmonic trap, the condensate exhibits a vortex lattice state without ZM coupling. For the positive effective Rabi frequency of ZM coupling, the condensate is driven from a vortex lattice state to a vortex-free lattice state and finally to a PW state with the increase of coupling strength. In addition, for the negative effective Rabi frequency, the condensate is driven from a vortex lattice state to a stripe state, and finally to a PW state. The stripe state found in the strong harmonic trap is different from that in previous works because of its nonzero superfluid velocity along the stripes. We also discuss the influences of the ZM coupling on the spin textures, and indicate that the spin textures are squeezed transversely by the ZM coupling.