Ground State Properties Research Articles

Properties of a trapped multiple-species bosonic mixture at the infinite-particle-number limit: A solvable model.

We investigate a trapped mixture of Bose-Einstein condensates consisting of a multiple number of P species. To be able to do so, an exactly solvable many-body model is called into play. This is the P-species harmonic-interaction model. After presenting the Hamiltonian, the ground-state energy and wavefunction are explicitly calculated. All properties of the mixture's ground state can, in principle, be obtained from the many-particle wavefunction. A scheme to integrate the all-particle density matrix is derived and implemented, leading to closed-form expressions for the reduced one-particle density matrices. Of particular interest is the infinite-particle-number limit, which is obtained when the numbers of bosons are taken to infinity while keeping the interaction parameters fixed. We first prove that at the infinite-particle-number limit all the species are 100% condensed. The mean-field solution of the P-species mixture is also obtained analytically and is used to show that the energy per particle and densities per particle computed at the many-body level of theory boil down to their mean-field counterparts. Despite these, correlations in the mixture exist at the infinite-particle-number limit. To this end, we obtain closed-form expressions for the correlation energy, namely, the difference between the mean-field and many-body energies, and the depletion of the species, i.e., the number of particles residing outside the condensed modes, at the infinite-particle-number limit. The depletion and the correlation energy per species are shown to critically depend on the number of species. Of separate interest is the entanglement between one species of bosons and the other P - 1 species. This quantity is governed by the coupling of the center-of-mass coordinates of the species and is obtained by the respective Schmidt decomposition of the P-species wavefunction. Interestingly, there is an optimal number of species, here P = 3, where the entanglement is maximal. Importantly, the manifestation of this interspecies entanglement in an observable is possible. It is the position-momentum uncertainty product of one species in the presence of the other P - 1 species, which is derived and demonstrated to correlate with the interspecies entanglement. All in all, we show and explain how correlations at the infinite-particle-number limit of a trapped multiple-species bosonic mixture depend on the interactions and how they evolve with the number of species. Generalizations and implications are briefly discussed.

Advances in Physics and Chemistry of Transition Metal Dichalcogenide Janus Monolayers: Properties, Applications, and Future Prospects

AbstractJanus transition metal dichalcogenides (JTMDs) have garnered significant interest from the scientific community owing to their remarkable physical and chemical features. The existence of intrinsic dipoles makes them different from conventional transition metal dichalcogenides. These properties are useful in various potential applications, including energy storage, energy generation, and other electronic devices. The JTMDs are considered a hot topic in two dimensional (2D) materials research, making it necessary to understand their fundamental properties and potential use in various applications. This review covers the fundamental difference between Janus and conventional transition metal dichalcogenide‐based 2D materials. This discussion encompasses the characteristics of monolayer, bilayer, and multilayer materials, focusing on their structural stability, electronics properties, optical properties, piezoelectricity, and Rashba effects. The impact of external stimuli such as strain and electric field toward engineering the ground state properties of monolayer JTMDs is discussed. Additionally, various potential applications of Janus monolayers, including gas sensors, catalysis, electrochemical energy storage, thermoelectric, solar cells, and field effect transistors, are highlighted, emphasizing enhancing their performance. Finally, the prospects of Janus 2D materials for next‐generation electronic devices are highlighted.

Systematic researches on the ground state properties of the medium-mass neutron-rich nuclei

Abstract The recently developed relativistic-mean-field in complex momentum representation with the functional NL3* was used to explore the exotic properties of neutron-rich Pd, Cd, Te, and Xe isotopes. The results were compared with those obtained using the relativistic Hartree-Bogoliubov (RHB) calculations, and available experimental data. The single-particle levels were obtained for the bound and resonant states. The two neutron separation energies S2n and root mean square (rms) radii, agree with the experimental data. It is shown that a halo structure in the extremely neutron-rich 164-180Te and 164-182Xe, as well as a thick neutron skin in the extremely neutron-rich Pd and Cd isotopes. From the numbers of neutrons (Nλ) and (N0 ) occupying the levels above the Fermi surface and the zero-potential energy level, it was found that pairing correlations play an important role in the formation of halo phenomena. These findings are further supported by investigating S2n, rms radii, occupation probabilities, contributions of single-particle levels to the neutron rms radii, and density distributions. The neutron rms radii increased sharply, obviously deviating from the traditional rule r ∝A1/3, and the density distributions were very diffuse. Finally, the contributions of different single-particle levels to the total neutron density and wavefunction were discussed. It was found that the sudden increase in the neutron rms radii and diffuse density distributions mainly come from the resonant levels with a lower orbital angular momentum near the continuum threshold.

Exploring ground states of Fermi-Hubbard model on honeycomb lattices with counterdiabaticity

Exploring the ground state properties of many-body quantum systems conventionally involves adiabatic processes, alongside exact diagonalization, in the context of quantum annealing or adiabatic quantum computation. Shortcuts to adiabaticity by counter-diabatic driving serve to accelerate these processes by suppressing energy excitations. Motivated by this, we develop variational quantum algorithms incorporating the auxiliary counter-diabatic interactions, comparing them with digitized adiabatic algorithms. These algorithms are then implemented on gate-based quantum circuits to explore the ground states of the Fermi-Hubbard model on honeycomb lattices, utilizing systems with up to 26 qubits. The comparison reveals that the counter-diabatic inspired ansatz is superior to traditional Hamiltonian variational ansatz. Furthermore, the number and duration of Trotter steps are analyzed to understand and mitigate errors. Given the model’s relevance to materials in condensed matter, our study paves the way for using variational quantum algorithms with counterdiabaticity to explore quantum materials in the noisy intermediate-scale quantum era.

Novel B6P6X (X=As, Sb) monolayers for antiferromagnetic spintronics and hydrogen storage

Embedding foreign atoms into porous two-dimensional (2D) materials has emerged as a promising strategy to tailor their electronic, magnetic, and adsorption properties, enabling promising applications in energy storage and spintronics devices. In this work, spin-polarized density functional theory (DFT) calculations were employed to investigate the ground state properties and hydrogen (H2) storage of interstitially X = As and Sb atom doped B6P6 (B6P6X) graphenylene monolayers. The resulting B6P6X (X = As, Sb) monolayers exhibit very good mechanical, dynamical, and thermal stabilities with antiferromagnetic (AFM) ground states. Electronic structure calculations reveal AFM semiconducting behavior for both monolayers, with indirect/direct band gaps of 0.71/0.60 eV (PBE) and 2.19/2.14 eV (HSE06) for B6P6As/B6P6Sb, respectively. All B6P6X monolayers exhibit an in-plane easy magnetization axis. The obtained Berezinskii-Kosterlitz–Thouless transition (BKT) temperature value of B6P6Sb monolayer is 268.74 K. Furthermore, the H2 storage capabilities of these B6P6X monolayers were examined. We find that B6P6As and B6P6Sb monolayers can each adsorb up to 48H2 molecules with an average adsorption energy (Ea) of -0.14 eV/H2. The corresponding H2 storage gravimetric capacities are 6.91 wt% for B6P6As@48H2 and 6.10 wt% for B6P6As@48H2, surpassing the U.S. Department of Energy’s 2025 target of 5.50 wt%. These findings highlighting the potential of B6P6X (X = As, Sb) monolayers for AFM spintronics and H2 storage applications.

Novel Tl2SnX6 (X=Cl,Br) Double Perovskites for Photovoltaic Applications: A DFT Insight

New double perovskites Tl2SnCl6 and Tl2SnBr6 have been computationally investigated for the first time to determine their structural, mechanical, and optoelectronic properties. The calculations were carried out using Density Functional Theory (DFT), implemented in the Quantum Espresso and Thermo_pw codes. DFT is a theoretical framework used to accurately predict the ground state properties of quantum many-body systems ranging from atoms to condensed matter systems. The results indicated that Tl2SnCl6 and Tl2SnBr6 possess equilibrium lattice parameters of 10.28 Å and 10.77 Å, respectively. Their negative formation energy ensures chemical stability while their positive elastic tensors imply mechanical stability, which is also confirmed by the fulfillment of the Born-Huang stability criteria. Analysis of their Poisson’s and Pugh’s ratio suggested that the materials are brittle but Tl2SnCl6 was estimated to be ductile in some directions. The materials were found to possess semiconducting behavior with bandgap of 1.19 eV (1.48 eV) and 2.48 eV (2.84 eV) for Tl2SnBr6 and Tl2SnCl6, respectively, using the PBE (SCAN) functionals. The calculated optical characteristics indicated that both Tl2SnCl6 and Tl2SnBr6 exhibit remarkable optical properties including significantly high absorption coefficient and low reflectivity, rendering their potential as light absorbers. In particular, with an ideal band gap of 1.48 eV and strong absorption in the visible region of the solar spectra, Tl2SnBr6 is predicted to be an excellent absorber for perovskite solar cells.

Effect of magnetic and electric field on the ground state properties of weak coupling piezoelectric polaron in a quantum well with asymmetric Gaussian confinement

In this study, we employed the linear combination operation and a modified Lee-Low-Pines unitary transformation method to explore the ground state properties of an interacting electron coupled with piezo-acoustic phonons within a quantum well featuring asymmetric Gaussian confinement potential well under the influence of magnetic and electric fields. We calculated various properties, including the ground state energy, ground state binding energy, magnetic moment, magnetic susceptibility, and polarizability of the weakly coupled piezoelectric polaron. The effects of the magnetic and electric fields, electron-phonon weak coupling strength, Debye cut-off wavenumber, and confinement depth and range on these properties were thoroughly analyzed. Our findings reveal that the ground state energy decreases with increasing the Debye wavenumber, confinement range, and electron-phonon weak coupling strength. In contrast, the ground state binding energy shows the opposite trend, increasing with these parameters. Furthermore, the magnetic and electric fields, confinement depth and range, electron-phonon coupling strength, and Debye wavenumber are critical factors that significantly impact the magnetic and optical properties of the piezoelectric polaron.

Phase diagram of the three-dimensional subsystem toric code

Subsystem quantum error-correcting codes typically involve measuring a sequence of noncommuting parity check operators. They can sometimes exhibit greater fault tolerance than conventional codes, which use commuting checks. However, unlike subspace codes, it is unclear if subsystem codes—in particular their advantages—can be understood in terms of ground-state properties of a physical Hamiltonian. In this paper, we address this question for the three-dimensional subsystem toric code (3D STC), as recently constructed by Kubica and Vasmer [], which exhibits single-shot error correction. Motivated by a conjectured relation between single-shot properties and thermal stability, we study the zero- and finite-temperature phases of an associated noncommuting Hamiltonian. By mapping the Hamiltonian model to a pair of 3D Z2 gauge theories coupled by a kinetic constraint, we find various phases at zero temperature, all separated by first-order transitions: There are 3D toric code-like phases with deconfined point-like excitations in the bulk, and there are phases with a confined bulk supporting a 2D toric code on the surface when appropriate boundary conditions are chosen. The latter is similar to the surface topological order present in 3D STC. However, the similarities between the single-shot correction in 3D STC and the confined phases are only partial: they share the same sets of degrees of freedom, but they are governed by different dynamical rules. Instead, we argue that the process of single-shot error correction can more suitably be associated with a path (rather than a point) in the zero-temperature phase diagram, a perspective, which inspires alternative measurement sequences enabling single-shot error correction. Moreover, since none of the above-mentioned phases survives at nonzero temperature, the single-shot error-correction property of the code does not imply thermal stability of the associated Hamiltonian phase. Published by the American Physical Society 2024

Superheavy magic nuclei: Ground-state properties, bubble structure and α-decay chains

A systematic investigation of superheavy nuclei in the isotopic chains of proton numbers Z=106, 114, 120, and 126 together with isotonic chains of neutron numbers N=162, 172, and 184 is presented in the theoretical framework of relativistic mean-field density functionals based on density-dependent meson-nucleon couplings. Ground-state properties, including binding energy, shape, deformation, density profile, and radius, are estimated to provide compelling evidence of magicity in these even-even nuclei, aligning with the concept of the ‘island of stability.’ The analysis reveals central depletion in the charge density, indicating a bubble-like structure, primarily attributed to the substantial repulsive Coulomb field and the influence of higher l-states. A thorough examination of potential decay modes, employing various semi-empirical formulas, is presented. The probable α-decay chains are evaluated, demonstrating excellent agreement with available experimental data.

High-Precision Mass Measurements of Neutron Deficient Silver Isotopes Probe the Robustness of the N=50 Shell Closure.

High-precision mass measurements of exotic ^{95-97}Ag isotopes close to the N=Z line have been conducted with the JYFLTRAP double Penning trap mass spectrometer, with the silver ions produced using the recently commissioned inductively heated hot cavity catcher laser ion source at the Ion Guide Isotope Separator On-Line facility. The atomic mass of ^{95}Ag was directly determined for the first time. In addition, the atomic masses of β-decaying 2^{+} and 8^{+} states in ^{96}Ag have been identified and measured for the first time, and the precision of the ^{97}Ag mass has been improved. The newly measured masses, with a precision of ≈1 keV/c^{2}, have been used to investigate the N=50 neutron shell closure, confirming it to be robust. Empirical shell-gap and pairing energies determined with the new ground-state mass data are compared with the state-of-the-art abinitio calculations with various chiral effective field theory Hamiltonians. The precise determination of the excitation energy of the ^{96m}Ag isomer in particular serves as a benchmark for abinitio predictions of nuclear properties beyond the ground state, specifically for odd-odd nuclei situated in proximity to the proton dripline below ^{100}Sn. In addition, density functional theory calculations and configuration-interaction shell-model calculations are compared with the experimental results. All theoretical approaches face challenges to reproduce the trend of nuclear ground-state properties in the silver isotopic chain across the N=50 neutron shell and toward the proton dripline.

Tunable magnetism in nitride MXenes: consequences of atomic layer stacking.

We have performed density functional theory (DFT) based calculations to investigate the effects of stacking patterns on the electronic and magnetic properties of several nitride MXenes. MXenes, a relatively new addition to the family of two-dimensional materials, have exhibited fascinating properties in several occasions, primarily due to their compositional flexibility. However, compared to carbide MXenes, nitride MXenes are much less explored. Moreover, the structural aspects of MXenes and the tunability they may offer have not been explored until recently. In this work, we have combined these two less-explored aspects to examine the structure-property relationships in the field of magnetism. We find that in the family of M2NT2 (M = Sc, Ti, V, Cr, Mn; T = O, F) MXenes, the stacking of transition metal planes has a substantial effect on the ground state and finite temperature magnetic properties. We also find that the electronic ground states can be tuned by changing the stacking pattern in these compounds, making the materials appropriate for applications as magnetic devices. Through a detailed analysis, we have connected the unconventional stacking pattern-driven tunability of these compounds with regard to electronic and magnetic properties to the local symmetry, inhomogeneity (or lack of it) of structural parameters, and electronic structures.

Feedback-based quantum algorithms for ground state preparation

The ground state properties of quantum many-body systems are a subject of interest across chemistry, materials science, and physics. Thus, algorithms for finding ground states can have broad impacts. Variational quantum algorithms are one class of ground state algorithms that has received significant attention in recent years. These algorithms utilize a hybrid quantum-classical computing framework to prepare ground states on quantum computers. However, this requires solving a classical optimization problem that can become prohibitively expensive in high dimensions. Here, we develop formulations of feedback-based quantum algorithms for ground state preparation that can be used to address this challenge for two broad classes of Hamiltonians: Fermi-Hubbard Hamiltonians, and molecular Hamiltonians represented in second quantization. Feedback-based quantum algorithms are optimization-free; in place of classical optimization, quantum circuit parameters are set according to a deterministic feedback law derived from quantum Lyapunov control principles. This feedback law guarantees a monotonic improvement in solution quality with respect to the depth of the quantum circuit. A variety of numerical illustrations are provided that analyze the convergence and robustness of feedback-based quantum algorithms for these problem classes. Published by the American Physical Society 2024

Charge transfer in alkaline-earth metal graphite intercalation compounds

The charge transfer from a metal atom towards the carbon layers in first stage graphite intercalation compounds (GIC) is a fundamental issue to explain under which conditions superconductivity sets in and the electronic properties of such ground state. To study in detail the transfer process and its evolution as a function of the nature of the intercalated metal, and especially taking in consideration the interlayer distance, we performed detailed X-Ray Diffraction and Raman scattering measurements on very high-quality bulk intercalated CaC6, SrC6 and BaC6 samples. We combined both the experimental results with detailed density functional theory calculations to give a coherent picture in which it is possible to follow the evolution of the charge transfer to the carbon layer in full agreement with the experimental data. The full comprehension of such mechanism remains a fundamental issue to explain the variation of the superconducting ground state in first stage GIC.

Correction to First‐Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl2SnX3 (X = S, Se, Te)

Correction to First‐Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl₂SnX₃ (X = S, Se, Te)

Ground state properties of the Heisenberg-compass model on the square lattice

Ground state properties of the Heisenberg-compass model on the square lattice

Impact of van der Waals corrected functionals on monolayer GeSe polymorphs: An in-depth exploration

A comprehensive ab initio calculations were conducted to analyze the structural, electronic, elastic, and phonon characteristics of monolayer GeSe polymorphs, utilizing various van der Waals corrections. The physical properties of layered GeSe polymorphs were investigated using the Perdew-Burke-Ernzerhof exchange–correlation functional, implemented within a generalized gradient approximation. The study presents findings on the effects of the DFT-D3 and DFT-D3(BJ) functionals with Grimme correction on the ground state properties, with a focus on weak van der Waals interactions. The mechanical and dynamic stability of monolayer GeSe polymorphs is indicated by the analysis of the elastic constants and phonon dispersion curves. Monolayer GeSe polymorphs are found to have an indirect band gap semiconductor structure using HSE06 for the considered phases. The band gaps of these polymorphs are predicted to range from approximately 0.95 to 2.47 eV, which falls within a highly useful energy range for practical applications. Additionally, this study is the first to investigate the anisotropic mechanical properties of these materials.

Finite-temperature Rydberg arrays: Quantum phases and entanglement characterization

As one of the most prominent platforms for analog quantum simulators, Rydberg atom arrays are a promising tool for exploring quantum phases and transitions. While the ground-state properties of one-dimensional Rydberg systems are already thoroughly examined, we extend the analysis towards the finite-temperature scenario. For this purpose, we develop a tensor network-based numerical toolbox for constructing the quantum many-body states at thermal equilibrium, which we exploit to probe classical correlations as well as entanglement monotones. We clearly observe ordered phases continuously shrinking because of thermal fluctuations at finite system sizes. Moreover, by examining the entanglement of formation and entanglement negativity of a half-system bipartition, we numerically confirm that a conformal scaling law of entanglement extends from the zero-temperature critical points into the low-temperature regime. Published by the American Physical Society 2024

Excited-State Forces with the Gaussian and Augmented Plane Wave Method for the Tamm-Dancoff Approximation of Time-Dependent Density Functional Theory.

Augmented plane wave methods enable an efficient description of atom-centered or localized features of the electronic density, circumventing high energy cutoffs and thus prohibitive computational costs of pure plane wave formulations. To complement existing implementations for ground-state properties and excitation energies, we present the extension of the Gaussian and augmented plane wave method to excited-state nuclear gradients within the Tamm-Dancoff approximation of time-dependent density functional theory and its implementation in the CP2K program package. Benchmarks for a test set of 35 small molecules demonstrate that maximum errors in the nuclear forces for excited states of singlet and triplet spin multiplicity are smaller than 0.1 eV/Å. The method is furthermore applied to the calculation of the zero-phonon line of defective hexagonal boron nitride. This spectral feature is reproduced with an error of 0.6 eV in comparison to GW-Bethe-Salpeter reference computations and 0.4 eV in comparison to experimental measurements. Accuracy assessments and applications thus demonstrate the potential use of the outlined developments for large-scale applications on excited-state properties of extended systems.

Classical spin models and basic magnetic interactions on 1/1-approximant crystals

We study classical spin models on the 1/1 Tsai-type approximant lattice using Monte Carlo and mean-field methods. Our aim is to understand whether the phase diagram differences between Gd- and Tb-based approximants can be attributed to anisotropy induced by the crystal-electric field. To address this question, we treat Gd ions as Heisenberg spins and Tb ions as Ising spins. Additionally, we consider the presence of the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction to replicate the experimentally observed correlation between magnetic properties and electron concentration. Surprisingly, our findings show that the transition between ferromagnetic and antiferromagnetic order remains unaltered by the anisotropy, even when accounting for the dipole interaction. We conclude that a more comprehensive model, extending beyond the free-electron gas RKKY interaction, is likely required to fully understand the distinctions between Gd- and Tb-based approximants. Our work represents a systematic exploration of the impact of anisotropy on the ground-state properties of classical spin models in quasicrystal approximants. Published by the American Physical Society 2024

Simultaneous extraction of the weak radius and the weak mixing angle from parity-violating electron scattering on C12

We study the impact of nuclear structure uncertainties on a measurement of the weak charge of C12 at the future Mainz Energy Recovering Superconducting Accelerator (MESA) facility in Mainz. Information from a large variety of nuclear models, accurately calibrated to the ground-state properties of selected nuclei, suggest that a 0.3% precision measurement of the parity-violating asymmetry at forward angles will not be compromised by nuclear structure effects, thereby allowing a world-leading determination of the weak charge of C12. Furthermore, we show that a combination of measurements of the parity-violating asymmetry at forward and backward angles for the same electron-beam energy can be used to extract information on the nuclear weak charge distribution. We conclude that a 0.34% precision on the weak radius of C12 may be achieved by performing a 3% precision measurement of the parity-violating asymmetry at backward angles. Published by the American Physical Society 2024