arXiv subjects

Matthew Shelley

Publications and source records attributed to Matthew Shelley.

5 recordsLinked to original sources

arXiv2021

Systematic analysis of inner crust composition using the extended Thomas-Fermi approximation with pairing correlations

We perform a systematic investigation of the chemical composition of the inner crust of a neutron star, using the extended Thomas-Fermi approximation, the Strutinsky integral correction for shell effects, and the BCS approximation for pairing. Fifteen Skyrme functionals were selected, which cover the range of values of important bulk properties of infinite nuclear matter, while also having pure neutron matter (PNM) equation of states (EoS) with varying degrees of stiffness. We find that a functional's low-density PNM EoS is correlated with the number of protons found in the inner crust's nuclear clusters and, in the lower-density region of the inner crust, with the pressure.

nucl-th↗

arXiv2020

Comparison between the Thomas-Fermi and Hartree-Fock-Bogoliubov Methods in the Inner Crust of a Neutron Star: The Role of Pairing Correlations

We investigated the role of a pairing correlation in the chemical composition of the inner crust of a neutron star with the extended Thomas-Fermi method, using the Strutinsky integral correction. We compare our results with the fully self-consistent Hartree-Fock-Bogoliubov approach, showing that the resulting discrepancy, apart from the very low density region, is compatible with the typical accuracy we can achieve with standard mean-field methods.

nucl-th↗

arXiv2020

How accurately can the Extended Thomas-Fermi method describe the inner crust of a neutron star?

We perform a systematic comparison between the results obtained by solving fully self-consistently the Hartree-Fock-Bogoliubov equations, and those obtained using the semi-classical Extended Thomas-Fermi method, for various Wigner-Seitz cells within the inner crust of a neutron star. The lack of pairing correlations in the semi-classical approach leads to a large discrepancy between the two approaches. This discrepancy is well beyond the error of the quantum-mechanical calculation, and is related to spurious shell effects in the neutron gas.

nucl-th↗

arXiv2011

Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures

We calculate the thermoelectric figure of merit, zT=S^2GT/(κ_l+κ_e), for p-type Si nanowires with axial Ge heterostructures using a combination of first-principles density-functional theory, interatomic potentials, and Landauer-Buttiker transport theory. We consider nanowires with up to 8400 atoms and twelve Ge axial heterostructures along their length. We find that introducing heterostructures always reduces S^2G, and that our calculated increases in zT are predominantly driven by associated decreases in κ_l. Of the systems considered, <111> nanowires with a regular distribution of Ge heterostructures have the highest figure-of-merit: zT=3, an order of magnitude larger than the equivalent pristine nanowire. Even in the presence of realistic structural disorder, in the form of small variations in length of the heterostructures, zT remains several times larger than that of the pristine case, suggesting that axial heterostructuring is a promising route to high-zT thermoelectric nanowires.

cond-mat.mtrl-sci↗

arXiv2011

Automated quantum conductance calculations using maximally-localised Wannier functions

A robust, user-friendly, and automated method to determine quantum conductance in disordered quasi-one-dimensional systems is presented. The scheme relies upon an initial density- functional theory calculation in a specific geometry after which the ground-state eigenfunctions are transformed to a maximally-localised Wannier function (MLWF) basis. In this basis, our novel algorithms manipulate and partition the Hamiltonian for the calculation of coherent electronic transport properties within the Landauer-Buttiker formalism. Furthermore, we describe how short- ranged Hamiltonians in the MLWF basis can be combined to build model Hamiltonians of large (>10,000 atom) disordered systems without loss of accuracy. These automated algorithms have been implemented in the Wannier90 code[Mostofi et al, Comput. Phys. Commun. 178, 685 (2008)], which is interfaced to a number of electronic structure codes such as Quantum-ESPRESSO, AbInit, Wien2k, SIESTA and FLEUR. We apply our methods to an Al atomic chain with a Na defect, an axially heterostructured Si/Ge nanowire and to a spin-polarised defect on a zigzag graphene nanoribbon.

physics.comp-ph↗