Abstract
ABSTRACTThe 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.
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