Self-consistent Mean-field Calculations Research Articles

Cranked self-consistent mean-field description of the triaxially deformed rotational bands in Nd138

The survey of different configurations near Fermi surface of 138Nd results in 12 lowest configurations, at both positive- and negative-deformations. These are calculated to be the energetically lowest configurations. The results show that, for both EDFs, the rotational states based on positive-minimum, which is at gamma~35, are lower than the respective configurations with negative-deformation. The general trends of the spin-versus-omega curve, and the energy-versus-spin curve reproduce well those of the experimental data. Further, for the observed bands `T1-T8', the calculated results using SLy4L allows the configurations of the observed bands to be assigned. The calculations predict transitional quadrupole moments, which can be used to compare with future experimental data. The current cranked self-consistent mean-field calculations of the near-yrast high-spin rotational bands in 138Nd reproduce well the experimental data. The results suggest that the experimentally observed bands can be assigned to the calculated bands with various configurations at the positive-deformation. The predictions of the current calculations are complementary to that of the well-know macroscopic-microscopic calculations, both of which await future experiment to verify.

Two-neutron transfer reactions and shape phase transitions in the microscopically formulated interacting boson model

Two-neutron transfer reactions are studied within the interacting boson model based on the nuclear energy density functional theory. Constrained self-consistent mean-field calculations with the Skyrme energy density functional are performed to provide microscopic input to completely determine the Hamiltonian of the IBM. Spectroscopic properties are calculated only from the nucleonic degrees of freedom. This method is applied to study the $(t,p)$ and $(p,t)$ transfer reactions in the assorted set of rare-earth nuclei $^{146-158}$Sm, $^{148-160}$Gd, and $^{150-162}$Dy, where spherical-to-axially-deformed shape phase transition is suggested to occur at the neutron number $N\approx 90$. The results are compared with those from the purely phenomenological IBM calculations, as well as with the available experimental data. The calculated $(t,p)$ and $(p,t)$ transfer reaction intensities, from both the microscopic and phenomenological IBM frameworks, signal the rapid nuclear structural change at particular nucleon numbers.

Coexistence and evolution of shapes: mean-field-based interacting boson model

A method of deriving the Hamiltonian of the interacting boson model, that is based on the microscopic framework of the nuclear energy density functional, is presented. The constrained self-consistent mean-field calculation with a given energy density functional provides potential energy surface within the relevant collective coordinates, which is subsequently mapped onto the expectation value of the interacting-boson Hamiltonian in the boson condensate state. This procedure completely determines the strength parameters of the IBM, and the diagonalization of the mapped Hamiltonian yields excitation spectra and transition rates for a given nucleus. Two recent applications of the method are discussed, that is, the descriptions of the intruder states in Cadmiumisotopes and the octupole correlations in neutron-rich odd-mass Barium isotopes.

New insights into triaxiality and shape coexistence from odd-mass Rh109

Rapid shape evolutions near A = 100 are now the focus of much attention in nuclear science. Much of the recent work has been centered on isotopes with Z <= 40, where the shapes are observed to transition between near-spherical to highly deformed with only a single pair of neutrons added. At higher Z, the shape transitions become more gradual as triaxiality sets in, yet the coexistence of varying shapes continues to play an important role in the low-energy nuclear structure, particularly in the odd-Z isotopes. This work aims to characterize competing shapes in the triaxial region between Zr and Sn isotopes using ultrafast timing techniques to measure lifetimes of excited states in the neutron-rich nucleus Rh-109. The measurements confirm the persistence at higher Z of similarly large deformations observed near Z = 40. Moreover, we show that new self-consistent mean-field calculations, with proper treatment of the odd nucleon, are able to reproduce the coexisting triaxial and highly deformed configurations revealing, for the first time, the important contribution of the unpaired nucleon to these different shapes based on the blocking of specific single-particle orbitals.

Shape evolution of Zr nuclei and roles of the tensor force

Shape evolution of Zr nuclei are investigated by the axial Hartree-Fock (HF) calculations using the semi-realistic interaction M3Y-P6, with focusing on roles of the tensor force. Deformation at $N\approx 40$ is reproduced, which has not been easy to describe within the self-consistent mean-field calculations. The spherical shape is obtained in $46\leq N\leq 56$, and the prolate deformation is predicted in $58\leq N\leq 72$, while the shape switches to oblate at $N=74$. The sphericity returns at $N=80$ and $82$. The deformation in $60\lesssim N\lesssim 70$ resolves the discrepancy in the previous magic-number prediction based on the spherical mean-field calculations [Prog. Theor. Exp. Phys. \textbf{2014}, 033D02]. It is found that the deformation at $N\approx 40$ takes place owing to the tensor force with a good balance. The tensor-force effects significantly depend on the configurations, and are pointed out to be conspicuous when the unique-parity orbit (e.g. $n0h_{11/2}$) is present near the Fermi energy, delaying deformation. These effects are crucial for the magicity at $N=56$ and for the predicted shape change at $N=74$ and $80$.

Structure of even-even cadmium isotopes from the beyond-mean-field interacting boson model

The structure of even-even $^{108-116}$Cd isotopes is investigated based on the self-consistent mean-field approach. By mapping the quadrupole-$(\beta,\gamma)$ deformation energy surface, obtained from the constrained self-consistent mean-field calculations with a choice of the Skyrme force and pairing property, onto the Hamiltonian of the interacting boson model with configuration mixing, the strength parameters of the Hamiltonian are determined. The low-lying excitation spectra and electric quadrupole transition rates for the considered Cd nuclei are computed by the resultant Hamiltonian, and are compared in detail with the experimental data. Our semi-microscopic prediction identifies several intruder states as suggested empirically, and overall, provides a reasonable qualitative description of the experimental energy levels and transition rates.

Prolate-to-oblate shape phase transitions in neutron-rich odd-mass nuclei

We investigate the prolate-to-oblate shape phase transitions in the neutron-rich Pt, Os and Ir nuclei in the mass $A\approx 190$ region. The Hamiltonian of the interacting boson-fermion model, used to describe the odd-mass $^{185-199}$Pt, $^{185-193}$Os and $^{185-195}$Ir isotopes, is partially constructed by using as a microscopic input the results of constrained self-consistent mean-field calculations within the Hartree-Fock-Bogoliubov method with the Gogny force. The remaining few parameters are adjusted to experimental data in the odd systems. In this way the calculations reasonably describe the spectroscopic properties of the odd-mass systems considered. Several calculated observables for the odd-mass nuclei, especially the low-energy excitation spectra and the effective deformation parameters, point to a prolate-oblate shape transition as a function of the neutron number for all the isotopic chains considered and similar to the one already observed in the neighboring even-even systems.

An unusual continuous paramagnetic-limited superconducting phase transition in 2D NbSe 2.

Time reversal and spatial inversion are two key symmetries for conventional Bardeen-Cooper-Schrieffer (BCS) superconductivity 1 . Breaking inversion symmetry can lead to mixed-parity Cooper pairing and unconventional superconducting properties1-5. Two-dimensional (2D) NbSe2 has emerged as a new non-centrosymmetric superconductor with the unique out-of-plane or Ising spin-orbit coupling (SOC)6-9. Here we report the observation of an unusual continuous paramagnetic-limited superconductor-normal metal transition in 2D NbSe2. Using tunelling spectroscopy under high in-plane magnetic fields, we observe a continuous closing of the superconducting gap at the upper critical field at low temperatures, in stark contrast to the abrupt first-order transition observed in BCS thin-film superconductors10-12. The paramagnetic-limited continuous transition arises from a large spin susceptibility of the superconducting phase due to the Ising SOC. The result is further supported by self-consistent mean-field calculations based on the ab initio band structure of 2D NbSe2. Our findings establish 2D NbSe2 as a promising platform to explore novel spin-dependent superconducting phenomena and device concepts 1 , such as equal-spin Andreev reflection 13 and topological superconductivity14-16.

Microscopic description of triaxiality in Ru isotopes with covariant energy density functional theory

The triaxiality in nuclear low-lying states has attracted great interests for many years. Recently, the reduced transition probabilities for levels near the ground state in $^{110}$Ru have been measured and provided strong evidences for a triaxial shape of this nucleus. The aim of this work is to provide a microscopic study of low-lying states for the Ru isotopes with $A\sim100$ and to examine in detail the role of triaxiality, and the evolution of quadrupole shapes with the isospin and spin degrees of freedom. The low-lying excitation spectra and transition probabilities of even-even Ru isotopes are described at the beyond mean-field level by solving a five-dimensional collective Hamiltonian with parameters determined by constrained self-consistent mean-field calculations based on the relativistic energy density functional PC-PK1. The calculated energy surfaces, low-energy spectra, intraband and interband transition rates, as well as some characteristic collective observables, such as $E(4_{\rm g.s.}^+)/E(2^+_{\rm g.s.})$, $E(2^+_\gamma)/E(4^+_{\rm g.s.})$, $B(E2; 2^+_{\rm g.s.}\to 0^+_{\rm g.s.})$, and $\gamma$ band staggerings are in a good agreement with the available experimental data. The main features of the experimental low-lying excitation spectra and electric transition rates are well reproduced, and thus strongly support the onset of triaxiality in the low-lying excited states of the Ru isotopes around $^{110}$Ru.

Fission properties of superheavy nuclei for r -process calculations

We computed a new set of static fission properties suited for r-process calculations. The potential energy surfaces and collective inertias of 3640 nuclei in the superheavy region are obtained from Self-Consistent Mean-Field calculations using the Barcelona-Catania-Paris-Madrid energy density functional. The fission path is computed as a function of the quadrupole moment by minimizing the potential energy and exploring octupole and hexadecapole deformations. The spontaneous fission lifetimes are evaluated employing different schemes for the collective inertias and vibrational energy corrections. This allows to explore the sensitivity of the lifetimes to those quantities together with the collective ground state energy along the superheavy landscape. We computed neutron induced stellar reaction rates relevant for r-process nucleosynthesis using the statistical approach and study the impact of collective inertias. The competition between different reaction channels including neutron induced rates, spontaneous fission and alpha decay is discussed for typical r-process conditions.

Signatures of octupole correlations in neutron-rich odd-mass barium isotopes

Octupole deformation and the relevant spectroscopic properties of neutron-rich odd-mass barium isotopes are investigated in a theoretical framework based on nuclear density functional theory and the particle-core coupling scheme. The interacting-boson Hamiltonian that describes the octupole-deformed even-even core nucleus, as well as the single-particle energies and occupation probabilities of an unpaired nucleon, are completely determined by microscopic axially-symmetric $(\beta_{2},\beta_{3})$-deformation constrained self-consistent mean-field calculations for a specific choice of the energy density functional and pairing interaction. A boson-fermion interaction that involves both quadrupole and octupole degrees of freedom is introduced, and their strength parameters are determined to reproduce selected spectroscopic data for the odd-mass nuclei. The model reproduces recent experimental results both for the even-even and odd-mass Ba isotopes. In particular, for $^{145,147}$Ba our results indicate, in agreement with recent data, that octupole deformation does not determine the structure of the lowest states in the vicinity of the ground state, and only becomes relevant at higher excitation energies.

Studies of positive-parity low-spin states in the A = 150 region

A systematic investigation of low-lying levels of nuclides in the mass 150 region has been undertaken at iThemba LABS. An extensive set of data on the low-lying, positive-parity bands in the nuclides between N = 88 and 92 and Sm to Yb has been obtained from γ-γ coincidence measurements following fusion-evaporation reactions optimized of the population of low-spin states. The energies and electromagnetic properties of the so-called β- and γ-bands of nuclei in this region have been compared with the solutions of a five dimensional collective Hamiltonian for quadrupole vibrational and rotational degrees of freedom, with moments-of-inertia and mass parameters determined by constrained self-consistent relativistic mean-field calculations using the PC-F1 relativistic functional. Some of the results of this comparison are presented here.

Instability and topological robustness of Weyl semimetals against Coulomb interaction

There is a close connection between various new phenomena in Weyl semimetals and the existence of linear band crossings in the single particle description. We show, by a full self-consistent mean-field calculation, how this picture is modified in the presence of long-range Coulomb interactions. The chiral symmetry breaking occurs at strong enough interactions and the internode interband excitonic pairing channel is found to be significant, which determines the gap-opened band profile varying with interaction strength. Remarkably, in the resultant interacting phase, finite band Chern number jumps in the three-dimensional momentum space are retained, indicating the robustness of the topologically nontrivial features.

Shape-phase transitions in odd-mass γ -soft nuclei with mass A≈130

Quantum phase transitions between competing equilibrium shapes of nuclei with an odd number of nucleons are explored using a microscopic framework of nuclear energy density functionals and a particle-boson core coupling model. The boson Hamiltonian for the even-even core nucleus, as well as the spherical single-particle energies and occupation probabilities of unpaired nucleons, are completely determined by a constrained self-consistent mean-field calculation for a specific choice of the energy density functional and pairing interaction. Only the strength parameters of the particle-core coupling have to be adjusted to reproduce a few empirical low-energy spectroscopic properties of the corresponding odd-mass system. The model is applied to the odd-A Ba, Xe, La and Cs isotopes with mass $A\approx 130$, for which the corresponding even-even Ba and Xe nuclei present a typical case of $\gamma$-soft nuclear potential. The theoretical results reproduce the experimental low-energy excitation spectra and electromagnetic properties, and confirm that a phase transition between nearly spherical and $\gamma$-soft nuclear shapes occurs also in the odd-A systems.

Structural evolution in germanium and selenium nuclei within the mapped interacting boson model based on the Gogny energy density functional

The shape transitions and shape coexistence in the Ge and Se isotopes are studied within the interacting boson model (IBM) with the microscopic input from the self-consistent mean-field calculation based on the Gogny-D1M energy density functional. The mean-field energy surface as a function of the quadrupole shape variables $\beta$ and $\gamma$, obtained from the constrained Hartree-Fock-Bogoliubov method, is mapped onto the expectation value of the IBM Hamiltonian with configuration mixing in the boson condensate state. The resultant Hamiltonian is used to compute excitation energies and electromagnetic properties of the selected nuclei $^{66-94}$Ge and $^{68-96}$Se. Our calculation suggests that many nuclei exhibit $\gamma$ softness. Coexistence between prolate and oblate, as well as between spherical and $\gamma$-soft, shapes is also observed. The method provides a reasonable description of the observed systematics of the excitation energy of the low-lying energy levels and transition strengths for nuclei below the neutron shell closure $N=50$, and provides predictions on the spectroscopy of neutron-rich Ge and Se isotopes with $52\leq N\leq 62$, where data are scarce or not available.

Global analysis of quadrupole shape invariants based on covariant energy density functionals

Coexistence of different geometric shapes at low energies presents a universal structure phenomenon that occurs over the entire chart of nuclides. Studies of the shape coexistence are important for understanding the microscopic origin of collectivity and modifications of shell structure in exotic nuclei far from stability. The aim of this work is to provide a systematic analysis of characteristic signatures of coexisting nuclear shapes in different mass regions, using a global self-consistent theoretical method based on universal energy density functionals and the quadrupole collective model. The low-energy excitation spectrum and quadrupole shape invariants of the two lowest $0^{+}$ states of even-even nuclei are obtained as solutions of a five-dimensional collective Hamiltonian (5DCH) model, with parameters determined by constrained self-consistent mean-field calculations based on the relativistic energy density functional PC-PK1, and a finite-range pairing interaction. The theoretical excitation energies of the states: $2^+_1$, $4^+_1$, $0^+_2$, $2^+_2$, $2^+_3$, as well as the $B(E2; 0^+_1\to 2^+_1)$ values, are in very good agreement with the corresponding experimental values for 621 even-even nuclei. Quadrupole shape invariants have been implemented to investigate shape coexistence, and the distribution of possible shape-coexisting nuclei is consistent with results obtained in recent theoretical studies and available data. The present analysis has shown that, when based on a universal and consistent microscopic framework of nuclear density functionals, shape invariants provide distinct indicators and reliable predictions for the occurrence of low-energy coexisting shapes. This method is particularly useful for studies of shape coexistence in regions far from stability where few data are available.

“Sloppy” nuclear energy density functionals. II. Finite nuclei

A study of parameter sensitivity of nuclear energy density functionals, initiated in the first part of this work \cite{NV.16}, is extended by the inclusion of data on ground-state properties of finite nuclei in the application of the manifold boundary approximation method (MBAM). Density functionals used in self-consistent mean-field calculations, and nuclear structure models based on them, are generally "sloppy" and exhibit an exponential range of sensitivity to parameter variations. Concepts of information geometry are used to identify the presence of effective functionals of lower dimension in parameter space associated with parameter combinations that can be tightly constrained by data. The MBAM is used in an iterative procedure that systematically reduces the complexity and the dimension of parameter space of a sloppy functional, with properties of nuclear matter and data on finite nuclei determining not only the values of model parameters, but also the optimal functional form of the density dependence.

Signatures of shape phase transitions in odd-mass nuclei

Quantum phase transitions between competing ground-state shapes of atomic nuclei with an odd number of protons or neutrons are investigated in a microscopic framework based on nuclear energy density functional theory and the particle-plus-boson-core coupling scheme. The boson-core Hamiltonian, as well as the single-particle energies and occupation probabilities of the unpaired nucleon, are completely determined by constrained self-consistent mean-field calculations for a specific choice of the energy density functional and paring interaction, and only the strength parameters of the particle-core coupling are adjusted to reproduce selected spectroscopic properties of the odd-mass system. We apply this method to odd-A Eu and Sm isotopes with neutron number $N \approx 90$, and explore the influence of the single unpaired fermion on the occurrence of a shape phase transition. Collective wave functions of low-energy states are used to compute quantities that can be related to quantum order parameters: deformations, excitation energies, E2 transition rates and separation energies, and their evolution with the control parameter (neutron number) is analysed.

Systematic study of infrared energy corrections in truncated oscillator spaces with Gogny energy density functionals

We study the convergence properties of nuclear binding energies and two-neutron separation energies obtained with self-consistent mean-field calculations based on the Hartree-Fock-Bogolyubov (HFB) method with Gogny-type effective interactions. Owing to lack of convergence in a truncated working basis, we employ and benchmark one of the recently proposed infrared energy correction techniques to extrapolate our results to the limit of an infinite model space. We also discuss its applicability to global calculations of nuclear masses.

Importance of effective dimensionality in manganese pnictides

In this paper we investigate the two manganese pnictides BaMn$_2$As$_2$ and LaMnAsO, using fully charge self-consistent density functional plus dynamical mean-field theory calculations. These systems have a nominally half-filled d shell, and as a consequence, electronic correlations are strong, placing these compounds at the verge of a metal-insulator transition. Although their crystal structure is composed of similar building blocks, our analysis shows that the two materials exhibit a very different effective dimensionality, LaMnAsO being a quasi-two-dimensional material in contrast to the much more three-dimensional BaMn$_2$As$_2$. We demonstrate that the experimentally observed differences in the N\'eel temperature, the band gap, and the optical properties of the manganese compounds under consideration can be traced back to exactly this effective dimensionality. Our calculations show excellent agreement with measured optical spectra.