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- University of AveiroPT4 papers
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9 papers · 1 filter
Phase stability and structural properties of the KCaN novel ferromagnetic alloy from first-principles
K. Larbaoui, A. Lakdja, G. Bassou
We study the structural properties and phase stability of the KCaN alloy using the regular-solution model based on the total energy of the mixing. The pseudopotential…
Beyond conventional half-metals: gapless states and spin gapless semiconducting behavior in XMnGa (X = Ti, Ir) Heusler compounds
N. Bouteldja, N. Hacini, I. Ouadha +1
The search for high-performance spintronic materials motivates the exploration of Heusler alloys with unconventional electronic properties. Using density functional theory with Hub…
Electronic structure of short-period ZnSe/ZnTe superlattices based on DFT calculations
M. Caid, Y. Rached, D. Rached +4
In the present study we discuss the effect of variation in the number of monolayers on the electronic and optical properties of superlattices (SLs) (ZnSe)/(ZnTe). The t…
A first-principles investigation of band inversion in topologically nontrivial Na2AgX (X= As, Sb and Bi) full Heusler compounds
A. Boughena, S. Benalia, O. Cheref +2
Topological nontrivial nature are the latest phases to be discovered in condensed matter physics with insulating bulk band gaps and topologically protected metallic surface states;…
High-pressure induced magnetic phase transition in half-metallic perovskite
M. Hamlat, K. Amara, K. Boudia +2
In this paper, we present the study of the structural, mechanical, magneto-electronic and thermodynamic properties of the perovskite KBeO. The calculations were performed by th…
Ab initio study of structural, electronic and magnetic properties of XSn (X = Gd, Cm) and GdCmSn compounds
M. Adnane, L. Djoudi, M. Merabet +5
In this paper, the structural, electronic and magnetic properties of the GdSn, CmSn and GdCmSn compounds (, and ) were studied using t…