Half-metallic ferromagnetism in cubic perovskite type NdInO₃

ABSTRACT

Based on the full-potential linearised augmented plane wave plus local orbitals (FP-L/APW + lo) method within the density functional theory (DFT), the structural, electronic, and magnetic calculations of the cubic oxide perovskite NdInO₃ compound have been done under the generalised gradient approximation (GGA). The exchange and correlation (XC) potential is defined as GGA framework in the analyses of structural properties, while both GGA and GGA + U (U is the Hubbard correlation term) approximations are taken to treat the electronic and magnetic properties. It is found that ferromagnetic (FM) configuration is reported as the most stable ground state of the cubic NdInO₃ material; however, the equilibrium lattice parameters such as lattice constant (a₀), bulk modulus (B₀), its first-pressure derivative (B’), and the minimum of total energy (E₀) are given in paramagnetic (PM), ferromagnetic (FM), and anti-ferromagnetic (AFM) states. The spin-polarized electronic structure calculations (band structure and density of states) of the cubic oxide perovskite NdInO₃ compound verify the half-metallic feature due to the spin-up case which has the metallic nature, whereas the spin-down case presents the semiconducting character. Moreover, the magnetic properties show the integer value of the total magnetic moment for the studied compound (3μ_B), where it is manly contributed by Nd atoms with apparition of weak local magnetic moments in non magnetic In and O sites.

KEYWORDS:

• Cubic oxide perovskite NdInO₃
• electronic structure
• magnetic moment
• half-metallic feature
• FP-L/APW + lo
• GGA + U

Acknowledgements

The author Mohammed El Amine Monir declare that this work is supported by University Training Research Projects (PRFU) of the National Scientific Research of Algeria (Grant no. B00L02UN290120180001).

Disclosure statement

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

Additional information

Funding

This work is funded by Mustapha Stambouli University of Mascara-Algeria.