ABSTRACT
The spin-polarised structural, electronic, and magnetic properties of the chalcopyrite BeTiTe2 compound in tetragonal structure (Be0.50Ti0.50Te) 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 (Be0.50Ti0.50Te) 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 μB, confirming its half-metallic ferromagnetic nature.
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