Electronic structure of rare-earth mononitrides: quasiatomic excitations and semiconducting bands

نویسندگان

چکیده

Abstract The electronic structure of the rare-earth mononitrides Ln N (where = rare-earth), which are promising materials for future spintronics applications, is difficult to resolve experimentally due a strong influence defects on their transport and optical properties. At same time, challenging theory, since wide semiconducting 2 p 5 d bands need be described simultaneously with strongly correlated 4 f states. Here, we calculate many-body spectral functions gaps series (with Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er) by density-functional + dynamical mean-field theory (DFT DMFT) approach treating shells within quasi-atomic Hubbard-I approximation. on-site Coulomb interaction in shell evaluated constrained DFT approach. Furthermore, improve treatment DMFT, employ modified Becke–Johnson semilocal exchange potential. Focusing paramagnetic high-temperature phase, find that all investigated pd semiconductors gap values ranging from 1.02 2.14 eV along series. band direct light La…Sm becomes indirect heavy rare-earths. Despite pronounced evolution states series, empty invariably found above bottom conduction band. calculated spectra agree well those available x-ray photoemission, emission absorption measurements.

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ژورنال

عنوان ژورنال: New Journal of Physics

سال: 2022

ISSN: ['1367-2630']

DOI: https://doi.org/10.1088/1367-2630/ac6317