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

TL;DR

This study investigates the electronic structures of La$_3$S$_4$ and Ce$_3$S$_4$ using computational methods, comparing results with experimental data, and discusses their magnetic, superconducting, and structural properties.

Contribution

It provides a detailed comparison of theoretical and experimental electronic structures of La$_3$S$_4$ and Ce$_3$S$_4$, highlighting their magnetic and metallic characteristics.

Findings

Ce$_3$S$_4$ exhibits nearly half metallic ferromagnetic ground state.

DOS at $E_{ m{F}}$ shows 5$d$ character in La$_3$S$_4$ and 4$f$ in Ce$_3$S$_4$.

Ce$_3$S$_4$ has magnetic moments of 1.27 μ_B (spin) and -2.81 μ_B (orbital).

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 $E_{\rm{F}}$ 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 $\mu_{\rm{B}}$ and $-$2.81 $\mu_{\rm{B}}$ 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$_4$.