Eur. Phys. J. B 23, 191-199 (2001)
https://doi.org/10.1007/s100510170068

First-principles electronic structure of rare-earth arsenides

¹ Département de Physique, Faculté des Sciences de Monastir, 5000 Monastir, Tunisia
² Istituto Nazionale per la Fisica della Materia (INFM) and Dipartimento di Fisica, Università di Modena e Reggio Emilia, Via Campi 213/A, 41100 Modena, Italy

Corresponding author: ^a ossicini@unimo.it

Received: 22 February 2001
Published online: 15 September 2001

Abstract

The electronic properties of rare-earth arsenides have been calculated from first principles. In the calculations we have treated the rare-earth f electrons both as core-like and as valence-like electrons. We consider the changes in the energy bands and in the density of states near the Fermi level which are found to be relevant, except for the case of LuAs, and discuss this in relation with the role played from the rare-earth 5d derived states. Moreover we show that the rare-earth 5d related bands are particularly sensitive to the variation of the lattice constant; change in the lattice constant of less than 1% leads to a different behaviour with respect to the crossing of the rare-earth 5d derived bands and the As 4p derived bands along the Δ-direction. This point is discussed in connection with the possibility of having a semimetal-semiconductor transition in the rare-earth arsenides.