122 research outputs found
RPA vs. exact shell-model correlation energies
The random phase approximation (RPA) builds in correlations left out by
mean-field theory. In full 0-hbar-omega shell-model spaces we calculate the
Hartree-Fock + RPA binding energy, and compare it to exact diagonalization. We
find that in general HF+RPA gives a very good approximation to the ``exact''
ground state energy. In those cases where RPA is less satisfactory, however,
there is no obvious correlation with properties of the HF state, such as
deformation or overlap with the exact ground state wavefunction.Comment: 6 pages, 7 figures, submitted to Phys Rev
Superconductivity and Electronic Structure of Perovskite MgCNi3
The electronic structure, stability, electron phonon coupling and
superconductivity of the non-oxide perovskite MgCNi are studied using
density functional calculations. The band structure is dominated by a Ni
derived density of states peak just below the Fermi energy, which leads to a
moderate Stoner enhancement, placing MgCNi in the range where spin
fluctuations may noticeably affect transport, specific heat and
superconductivity, providing a mechanism for reconciling various measures of
the coupling . Strong electron phonon interactions are found for the
octahedral rotation mode and may exist for other bond angle bending modes. The
Fermi surface contains nearly cancelling hole and electron sheets that give
unusual behavior of transport quantities particularly the thermopower. The
results are discussed in relation to the superconductivity of MgCNi.Comment: 4 pages, RevTex, 5 ps figure
- …