Title :

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

Author(s) :

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

Journal title :

Frontiers in Chemistry

Abbreviated title :

Front Chem

Volume number :

8

Pages :

526

Publisher :

Frontiers Media

Publication date :

2020-07-10

ISSN :

2296-2646

Keyword(s) :

spintronics
first-principles calculations
electronic structures
ferromagnetism
exchange splittings

HAL domain(s) :

Chimie/Chimie inorganique

English abstract : [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 ...
Show more >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.Show less >

Language :

Anglais

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

CNRS
Centrale Lille
ENSCL
Univ. Artois
Université de Lille

Collections :

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

Research team(s) :

Couches minces & nanomatériaux (CMNM)

Submission date :

2022-03-08T13:50:06Z