ab-initio investigations of electronic and magnetic properties of the tetragonal chalcopyrite BeTiTe₂ compound: DFT + U study

ABSTRACT

The spin-polarised structural, electronic, and magnetic properties of the chalcopyrite BeTiTe₂ compound in tetragonal structure (Be_0.50Ti_0.50Te) have been studied by employing first-principles full-potential linearised augmented plane wave plus local orbitals (FP-L/APW + lo) method within the density functional theory (DFT) and implemented in WIEN2k code. The exchange and correlation energy are described in two frameworks of GGA (generalised gradient approximation) and GGA + U (U is the Hubbard term). The structural analysis confirms that the ferromagnetic phase of the tetragonal BeTiTe₂ compound (Be_0.50Ti_0.50Te) is energetically more favourable; also different equilibrium lattice parameters, such as lattice constants (a₀ and c₀), bulk modulus (B₀), and its first-pressure derivative (Bʹ) have been evaluated in both paramagnetic and ferromagnetic phases. The electronic results of the tetragonal BeTiTe₂ compound show a complete half-metallic behaviour. Moreover, the computed total magnetic moment of this compound is close to 4 μ_B, confirming its half-metallic ferromagnetic nature.

KEYWORDS:

• Tetragonal chalcopyrite BeTiTe₂ compound
• electronic properties
• magnetic properties
• FP-L/APW + lo
• GGA + U

Acknowledgements

The author Mohammed El Amine Monir acknowledges the help of Professor Fouad El Haj Hassan from Lebanese University and the help of Professor Hadj Baltach from Mustapha Stambouli University of Mascara.

Disclosure statement

No potential conflict of interest was reported by the authors.

ORCID

Mohammed El Amine Monir http://orcid.org/0000-0001-6966-7856

Fouad El Haj Hassan http://orcid.org/0000-0001-8184-3373

Additional information

Funding

This work is supported by Mustapha Stambouli University of Mascara-Algeria and Lebanese University of El-Hadath, Beirut-Lebanon.