Study of weak pairing correlations in aluminum nanograins (Q663823)

The authors find the energies and wave functions of nanograins with weak pairing correlations containing a small number of electrons in the Debye layer and construct a canonical partition sum of an \(N\)-electron ensemble on the basis of a projected Bardeen-Cooper-Schrieffer (BCS) function in particle-hole representation. In order to calculate the energy of a multi-electron system, first, the polynomial wave function of the ground state of a superconducting electron system is considered, being a projection of the BCS function onto a fixed number of particles \(N\). The function is the Hartree-Fock function of the ground state which can be presented by Hartree-Fock quasiparticles. In this representation, the function is the superposition of states with equal numbers of particles and holes, i.e., the superposition of polynomials of the bifermion hole and particle operators. The corresponding wave function is not normalized and its normalization leads to symmetrical polynomials, which are calculated using recurrence relations. In order to construct the wave functions of the excited states of an even system, the simplest variant is used when it is implied that the number of hole states coincides with the number of particle states. The presence of a hole or particle pairs is treated in the diagonal approximation. Then, the energies of the ground and excited states are calculated using the standard BCS Hamiltonian. The energy of the ground state is the correlation energy. The energies of the excited states involve (i) the sums of the single-particle energies of all the hole levels and the same for all the particle levels, and (ii) a term similar to the correlation energy but with account for blocking, i.e., the levels occupied with holes and particles are excluded from all the sums. By minimization, the energies for each state, the amplitudes for the ground state and a wide spectrum of the excited levels are found that characterize the distribution of particle pairs in the time-conjugate states over the single-particle levels. After the amplitude foundation, the energies of all the states are calculated as the expectation values which are then used to construct a canonical partition function. The calculation results show that, for small nanoscale aluminum grains for which the projection solutions are sufficiently close to exact, the pairing correlations are weakened and the canonical value of the parameter analogous to the energy gap parameter in the BCS theory appears less than or approximately equal to the single-particle spacing. The temperature evolution of this parameter exhibits that the second-order phase transition from the superconducting to the normal state, typical of macrosystems, does not occur in the aluminum grains under study.