Titre :

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

Auteur(s) :

Doumi, Bendouma [Auteur]
Mokaddem, Allel [Auteur]
Tadjer, Abdelkader [Auteur]
SAYEDE, Adlane [Auteur]
UCCS Équipe Couches Minces & Nanomatériaux

Titre de la revue :

Frontiers in Chemistry

Nom court de la revue :

Front Chem

Numéro :

8

Pagination :

526

Éditeur :

Frontiers Media

Date de publication :

2020-07-10

ISSN :

2296-2646

Mot(s)-clé(s) :

spintronics
first-principles calculations
electronic structures
ferromagnetism
exchange splittings

Discipline(s) HAL :

Chimie/Chimie inorganique

Résumé en anglais : [en]

The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca1-xCrxO compounds at concentrations ...
Lire la suite >The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca1-xCrxO compounds at concentrations x = 0. 25, 0.5, and 0.75. The dynamic stability is performed by the phonon spectra calculations. The structural parameters are computed by using Wu-Cohen generalized gradient approximation, while the electronic and magnetic properties are determined by the accurate Tran-Blaha-modified Becke-Johnson exchange potential. The crystal field, direct and indirect exchange splittings were investigated to determine the origin and stability of ferromagnetic state configuration. The Ca1-xCrxO systems have right half-metallicities, which are verified by the spin polarization of 100% and the integer values of total magnetic moments. The Ca0.75Cr0.25O, Ca0.5Cr0.5O, and Ca0.25Cr0.75O are half-metallic ferromagnetic with flip-gaps of 1.495, 0.888, and 0.218 eV, respectively. Therefore, the Ca1-xCrxO materials are suitable candidates for possible applications of spin-injection in future semiconductors spintronics.Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

CNRS
Centrale Lille
ENSCL
Univ. Artois
Université de Lille

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Équipe(s) de recherche :

Couches minces & nanomatériaux (CMNM)

Date de dépôt :

2022-03-08T13:50:06Z