Structural and electronic properties of ScYN alloys and superlattices

¹ Centre Universitaire de Relizane, Relizane 48000, Algeria
² Laboratoire de Caractérisation et Simulation des Composants et Circuits électroniques (CaSiCCe), ENSET-Oran, BP 1523 EL M’Naouer, Oran 31000, Algeria
³ Laboratoire de Microphysique et de Nanophysique (LaMiN), ENSET-Oran, BP 1523 EL M’Naouer, Oran 31000, Algeria
⁴ Département de Physique-Chimie, École Normale Supérieure de l’Enseignement Technologique, BP 1523, El M’Naouer, Oran 31000, Algeria
⁵ Physia-Laboratory, BP 47 (RP), 22000 Sidi Bel Abbès, Algeria

^a e-mail: nsekkal@ictp.it

Received: 30 July 2011
Revised: 1 May 2012
Accepted: 21 May 2012
Published online: 5 July 2012

Abstract

The ternary alloys and superlattices (SLs) of cubic rock-salt ScN and YN nitrides have been investigated using the first-principle full potential linear muffin-tin orbital (FPLMTO) method based on local-density approximation (LDA) and generalized gradient approximation (GGA96). The structural parameters as well as the electronic structures of these systems have been calculated and in the light of them, fundamental direct band gaps are expected, instead of the fact that ScN and YN are indirect band gap semiconductors.