RESUMO
An understanding of spin excitations in cuprates is essential since the mechanism of high-T(C) superconductivity might be linked to spin fluctuations. Band calculations for 'one-dimensional' unit cells of La(2)CuO(4) show larger coupling (spin-phonon coupling, SPC) between anti-ferromagnetic spin waves and O-phonons than for Cu- or La-phonons. When this result is applied to a two-dimensional, free-electron like band, it leads to an 'hourglass' shape of the spin excitation spectrum, as in recent experiments. Isotope shifts and doping dependences of the excitations are discussed.
RESUMO
Spin-polarized band calculations for LaSr7B48 show a weak ferromagnetic state. This is despite a low density of states (DOS) and a low Stoner factor. The reason for the magnetic state is found to be associated with a gain in potential energy in addition to the exchange energy, as a spin splitting is imposed. A DOS with an impuritylike La band is essential for this effect. It makes a correction to the Stoner factor and provides an explanation of the recently observed weak ferromagnetism in doped hexaborides.
RESUMO
The electronic structures of rare-earth elements in the hexagonal close-packed structure and Europium in the body-centered cubic structure are calculated using density-functional theory (DFT). X-ray photoemission spectroscopy (XPS) and bremsstrahlung isochromatic spectroscopy (BIS) simulations are made within DFT by implying that the f-electrons are excited by a large photon energy, either by removal from the occupied states in XPS or by addition to the unoccupied f-states in BIS. The results show sizable differences in the apparent position of the f-states compared to the f-band energy of the ground states. This result is fundamentally different from calculations assuming strong on-site correlation, since all the calculations are based on DFT. The spin-orbit coupling and multiplet splittings are not included, and the present simulation accounts for almost half of the difference between the f-level positions in the DFT ground states and the observed f-level positions. The electronic specific-heat at low T is compatible with the DFT ground state, where f-electrons often reside at the Fermi level.