Electronic structures of La3S4 and Ce3S4

Abstract

We have investigated electronic structures of La3S4 and Ce3S4 using the LSDA and LSDA + U methods. Calculated density of states (DOS) are compared with the experimental DOS obtained by the valence band photoemission spectroscopy. The DOS at E-F indicates the 5d character in La3S4 and 4f character in Ce3S4. It is found to be nearly half-metallic in the ferromagnetic ground state of Ce3S4. We discuss the superconductivity and structural transition in La3S4, and the absence of structural transition in Ce3S4. (C) 2002 Elsevier Science B.V. All rights reserved.