Systematic tight-binding analysis of ARPES spectra of transition-metal oxides

Abstract

We have performed systematic tight-binding (TB) analyses of the angle-resolved photoemission spectroscopy (ARPES) spectra of transition-metal (TM) oxides A$M$O$_3$ ($M=$ Ti, V, Mn, and Fe) with the perovskite-type structure and compared the obtained parameters with those obtained from configuration-interaction (CI) cluster-model analyses of photoemission spectra. The values of $\epsilon_d-\epsilon_p$ from ARPES are found to be similar to the charge-transfer energy $\Delta$ from O $2p$ orbitals to empty TM 3d orbitals and much larger than $\Delta-U/2$ ($U$: on-site Coulomb energy) expected for Mott-Hubbard-type compounds including SrVO$_3$. $\epsilon_d-\epsilon_p$ values from {\it ab initio} band-structure calculations show similar behaviors to those from ARPES. The values of the $p-d$ transfer integrals to describe the global electronic structure are found to be similar in all the estimates, whereas additional narrowing beyond the TB description occurs in the ARPES spectra of the $d$ band.