Dielectric response of electrons with strong local correlations and long-ranged Coulomb interactions
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71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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Selective enhancement of Coulomb interactions in planar Weyl fermions
We report on our study of the electron interaction effects in topological two-dimensional (2D) materials placed in a quantizing magnetic field. Taking our cue from a recent experimental report, we consider a particular case of bismuthene monolayer with a strong spin-orbit interaction which can be a Weyl semimetal when placed on a specially tuned substrate. Interestingly, we observe that in some Landau levels of this material, the interaction effects are enhanced compared to those for a conventional 2D system and graphene monolayer. Such an enhancement of electron-electron interactions in these materials is largely due to an anisotropy present in the materials. Additionally, the interaction effects can be tuned by changing the coupling to the substrate and the strongest inter-electron interactions are observed when the system is a Weyl semimetal. Furthermore, the observed enhancement of the interaction effects can therefore be an important signature of the 2D Weyl fermions.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Bubble nuclei: Single-particle versus Coulomb interaction effects
Not provided.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Superconductivity in a disordered metal with Coulomb interactions
Not Available
Postolova, Svetlana V.↗
Divergence of the total cross section for three body rearrangement collisions with coulomb interactions
Three charged particles 1, 2, 3 collide according to the reaction 1+(2+3) yields (1+3)+2, where (2+3) and (1+3) are hydrogenlike bound states. It is shown when (1+3) is in a highly excited state n, due to the repulsive potential, the cross section in the first Born approximation behaves as 1/n which makes the total cross section to diverge like ln n. The total cross sections in the higher orders of the Born approximation are similarly divergent logarithmically.
Omidvar, K.↗
Asymptotic form for the cross section for the Coulomb interacting rearrangement collisions
It is shown that in a rearrangement collision leading to the formation of the highly excited hydrogenlike states the cross section in all orders of the Born approximation behaves as 1/n sq, with n the principal quantum number, thus invalidating the Brinkman-Kramers approximation for large n. Similarly, in high energy inelastic electron-hydrogenlike atom collisions the exchange cross section for sufficiently large n dominates the direct excitation cross section.
Omidvar, K.↗
Asymptotic form for the cross section for the Coulomb interacting rearrangement collisions.
It is shown that in a rearrangement collision leading to the formation of highly excited hydrogenlike states the cross section at high energies behaves as 1/n-squared, with n the principal quantum number, thus invalidating the Brinkman-Kramers approximation for large n. Similarly, in high-energy inelastic electron-hydrogenlike-atom collisions the exchange cross section for sufficiently large n dominates the direct excitation cross section.
Omidvar, K.↗
Coupling of Charged Particles Via Coulombic Interactions: Numerical Simulations and Resultant Kappa-Like Velocity Space Distribution Functions
A parametric study is performed using the electrostatic simulations of Randol and Christian (2014) in which the number density, n, and initial thermal speed, theta, are varied. The range of parameters covers an extremely broad plasma regime, all the way from the very weak coupling of space plasmas to the very strong coupling of solid plasmas. The first result is that simulations at the same Lambda(sub D), where Lambda(sub D) is the plasma coupling parameter, but at different combinations of n and theta, behave exactly the same. As a function of Lambda(sub D), the form of p(v), the velocity distribution function of v, the magnitude of v, the velocity vector, is studied. For intermediate to high D, heating is observed in p(v) that obeys conservation of energy, and a suprathermal tail is formed, with a spectral index that depends on Lambda(sub D). For strong coupling (Lambda(sub D) much > 1), the form of the tail is v5, consistent with the findings of Randol and Christian (2014). For weak coupling (Lambda(sub D much <1), no acceleration or heating occurs, as there is no free energy. The dependence on N, the number of particles in the simulation, is also explored. There is a subtle dependence in the index of the tail, such that v5 appears to be the N approaches infinity limit.
Randol, Brent M.↗
Tensor Sensitivity and long-range Coulomb interactions improve the accuracy and extensibility of Machine Learning Potential
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Matin, Sakib↗
A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation
An efficient and accurate approach for calculating exact exchange and other two-electron integrals has been developed for periodic electronic structure methods. Traditional approaches used for integrating over the Brillouin zone in band structure calculations, e.g. trapezoidal or Monkhorst-Pack, are not accurate enough for two-electron integrals. This is because their integrands contain multiple singularities over the double integration of the Brillouin zone, which with simple integration methods lead to very inaccurate results. A common approach to this problem has been to replace the Coulomb interaction with a screened Coulomb interaction that removes singularities from the integrands in the two-electron integrals, albeit at the inelegance of having to introduce a screening factor which must precomputed or guessed. Instead of introducing screened Coulomb interactions in an ad hoc way, the method developed in this work derives an effective screened potential using a Filon-like integration approach that is based only on the lattice parameters. This approach overcomes the limitations of traditionally defined screened Coulomb interactions for calculating two-electron integrals, and makes chemistry many-body calculations tractable in periodic boundary conditions. This method has been applied to several systems for which conventional DFT methods do not work well, including the reaction pathways for the addition of H 2 to phenol and Au$^{–}_{20}$ nanoparticle, and the electron transfer of a charge trapped state in the Fe(II) containing mica, annite.
36 MATERIALS SCIENCE↗
Improving the oxygen redox reversibility of Li-rich battery cathode materials via Coulombic repulsive interactions strategy
The oxygen redox reaction in lithium-rich layered oxide battery cathode materials generates extra capacity at high cell voltages (i.e., >4.5 V). However, the irreversible oxygen release causes transition metal (TM) dissolution, migration and cell voltage decay. To circumvent these issues, we introduce a strategy for tuning the Coulombic interactions in a model Li-rich positive electrode active material, i.e., Li 1.2 Mn 0.6 Ni 0.2 O 2 . In particular, we tune the Coulombic repulsive interactions to obtain an adaptable crystal structure that enables the reversible distortion of TMO 6 octahedron and mitigates TM dissolution and migration. Moreover, this strategy hinders the irreversible release of oxygen and other parasitic reactions (e.g., electrolyte decomposition) commonly occurring at high voltages. When tested in non-aqueous coin cell configuration, the modified Li-rich cathode material, combined with a Li metal anode, enables a stable cell discharge capacity of about 240 mAh g -1 for 120 cycles at 50 mA g -1 and a slower voltage decay compared to the unmodified Li 1.2 Mn 0.6 Ni 0.2 O 2 .
25 ENERGY STORAGE↗
Coulomb Interaction-Driven Entanglement of Electrons on Helium
The generation and evolution of entanglement in many-body systems is an active area of research that spans multiple fields, from quantum information science to the simulation of quantum many-body systems encountered in condensed matter, subatomic physics, and quantum chemistry. Motivated by recent experiments exploring quantum information processing systems with electrons trapped above the surface of cryogenic noble gas substrates, we theoretically investigate the generation of entanglement between two electrons via their unscreened Coulomb interaction. The model system consists of two electrons confined in separate electrostatic traps that establish microwave-frequency quantized states of their motion. We compute the motional energy spectra of the electrons, as well as their entanglement, by diagonalizing the model Hamiltonian with respect to a single-particle Hartree product basis. We also compare our results with the predictions of an effective Hamiltonian. The computational procedure outlined here can be employed for device design and guidance of experimental implementations. In particular, the theoretical tools developed here can be used for fine-tuning and optimization of control parameters in future experiments with electrons trapped above the surface of superfluid helium or solid neon. Published by the American Physical Society 2024
Physics↗
Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study
We report crystalline black nitrogen (BN) is an allotrope of nitrogen with the black phosphorus (BP) structure recently synthesized at high pressure by two independent research groups. Here, we present a systematic study of the electronic and optical properties of BN focusing on its comparison with BP. To this end, we use the state-of-the-art quasiparticle self-consistent GW approach with vertex corrections in both the electronic and optical channels. Despite many similarities, the properties of BN are found to be considerably different. Unlike BP, BN exhibits a larger optical gap (2.5 vs 0.26 eV), making BN transparent in the visible spectral region with a highly anisotropic optical response. This difference can be primarily attributed to a considerably reduced dielectric screening in BN, leading to enhancement of the effective Coulomb interaction. Despite relatively strong Coulomb interaction, exciton formation is largely suppressed in both materials. Our analysis of the elastic properties shows exceptionally high stiffness of BN, comparable to that of diamond.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Correlated metals and unconventional superconductivity in rhombohedral trilayer graphene: A renormalization group analysis
Here, motivated by recent experimental observations of correlated metallic phases and superconductivity in rhombohedral trilayer graphene (RTG), we perform an unbiased study of electronic ordering instabilities in hole-doped RTG. Specifically, we focus on electronic states energetically proximate to Van Hove singularities (VHSs), where a large density of states promotes different interaction-induced symmetry-breaking electronic orders. To resolve the Fermi surface near VHSs, we construct a fermionic hot-spot model and demonstrate that a perpendicular electric field can tune different nesting structures of the Fermi surface. Subsequently, we apply a renormalization group analysis to describe the low-energy phase diagrams of our model under both short-range repulsive interactions as well as realistic (long-range) Coulomb interactions. Our analysis shows instabilities towards either intervalley coherent metallic phases or superconducting phases. The dominant pairing channel depends crucially on the nature of Fermi surface nesting—repulsive Coulomb interaction favors spin-singlet d-wave pairing for relatively small displacement field and spin-singlet i-wave pairing for larger displacement field. We argue that the phase diagram of RTG can be well-understood by modeling the realistic Coulomb interaction as the sum of repulsive density-density interaction and ferromagnetic spin-triplet intervalley coherence (IVC) Hund's coupling, while phonon-mediated electronic interactions have a negligible effect on this system, in sharp contrast to twisted graphene multilayers.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
H-H interaction potentials.
Direct Coulomb interaction matrix elements between hydrogen atoms in ground states calculated, presenting interaction potential
Flannery, M. R.↗
Collective modes in excitonic insulators: Effects of electron-phonon coupling and signatures in the optical response
Here, we consider a two-band spinless model describing an excitonic insulator (EI) on the two-dimensional square lattice with anisotropic hopping parameters and electron-phonon (el-ph) coupling, inspired by the EI candidate Ta 2 NiSe 5 . We systematically study the nature of the collective excitations in the ordered phase which originates from the interband Coulomb interaction and the el-ph coupling. When the ordered phase is stabilized only by the Coulomb interaction (pure EI phase), its collective response exhibits a massless phase mode in addition to the amplitude mode. We show that in the BEC regime, the signal of the amplitude mode becomes less prominent and that the anisotropy in the phase-mode velocities is reduced. Through coupling to the lattice, the phase mode acquires a mass and the signal of the amplitude mode becomes less prominent. Importantly, the character of the softening mode at the boundary between the normal semiconductor phase and the ordered phase depends on the parameters. In particular, we point out that even for el-ph coupling smaller than the Coulomb interaction, the mode that softens to zero at the boundary can have a phonon character. We also discuss how the collective modes can be observed in the optical conductivity. Furthermore, we study the effects of nonlocal interactions on the collective modes and show the possibility of realizing a coexistence of an in-gap mode and an above-gap mode split off from the single-amplitude mode in the system with local interactions only.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Orbital Chern Insulator and Quantum Phase Diagram of a Kagome Electron System with Half-Filled Flat Bands
In this work, we study the quantum phase diagram of electrons on kagome lattice with half-filled lowest flat bands by considering the antiferromagnetic Heisenberg interaction J, and short-range Coulomb interaction V. In the weak J regime, we identify a fully spin-polarized phase. The presence of finite V drives a spontaneous chiral current, which makes the system an orbital Chern insulator by contributing an orbital magnetization. Such an out-of-plane orbital magnetization allows the presence of a Chern insulating phase independent of the spin orientation in contrast to the spin-orbit coupling induced Chern insulator that disappears with inplane ferromagnetism constrained by symmetry. Such a symmetry difference provides a criterion to distinguish the physical origin of topological responses in kagome systems. The orbital Chern insulator is robust against small coupling J. By further increasing J, we find that the ferromagnetic topological phase is suppressed, which first becomes partially polarized and then enters a nonmagnetic phase with spin and charge nematicity. The frustrated flat band allows the spin and Coulomb interaction to play an essential role in determining the quantum phases.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗