Ferromagnetism, half-metallicity and spin-polarised electronic structures characterisation insights in Ca_1−xTi_xO

ABSTRACT

In this study, we have computed the structural, electronic and half-metallic ferromagnetic properties of Ca_1−xTi_xO compounds at concentrations x = 0.125, 0.25, 0.5 and 0.75 by employing the first-principle approaches of density functional theory. The generalised gradient approximation of Wu and Cohen (GGA-WC) is used to calculate the structural parameters, whereas the electronic structures and magnetic properties are characterised by the accurate Tran–Blaha-modified Becke–Johnson potential (TB-mBJ). The lattice constant, bulk modulus and indirect gap of CaO are in good agreement with other theoretical and experimental results. The Ca_0.25Ti_0.75O at x = 0.75 has metallic ferromagnetic nature. The Ca_0.875Ti_0.125O, Ca_0.75Ti_0.25O and Ca_0.50Ti_0.50O compounds have total magnetic moments of 2 μ_B per Ti atom with a half-metallic character, a spin polarisation of 100% and a large half-metallic gap of 1.345 eV for x = 0.125. Therefore, the Ca_1−xTi_xO material with a low concentration of Ti is a true half-metallic ferromagnet and seems to be a promising candidate for semiconductor spintronics.

KEYWORDS:

• Electronic structures
• half-metallic ferromagnetism
• spintronics

Disclosure statement

No potential conflict of interest was reported by the author(s).

ORCID

Bendouma Doumi http://orcid.org/0000-0003-1563-8587

Adlane Sayede http://orcid.org/0000-0001-9588-394X