Electronic structures of La${}_3$S${}_4$ and Ce${}_3$S${}_4$

Abstract

We have investigated electronic structures of La${}_3$S${}_4$ and Ce${}_3$S${}_4$ 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 $E_{\mathrm{F}}$ indicates the 5$d$ character in La${}_3$S${}_4$ and 4$f$ character in Ce${}_3$S${}_4$. It is found to be nearly half metallic in the ferromagnetic ground state of Ce${}_3$S${}_4$. %Ce${}_3$S${}_4$ has ferromagnetic ground states with spin and orbital magnetic %moments of 1.27 ${\mu }_{\mathrm{B}}$ and $-$2.81 ${\mu }_{\mathrm{B}}$ per Ce, respectively, %and shows nearly half metallic ground state. We discuss the superconductivity and structural transition in La${}_3$S${}_4$, and the absence of structural transition in Ce${}_3$S${}_4$.

Transport and Thermal Properties of Advanced Materials(Aug. 2002; Hiroshima, Japan)

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