The electronic and magnetic properties of V-doped ZnSe at substitutional/interstitial sites

Highlights: • ZnV_0.25Se with V at the body centre interstitial sites configurations are ferromagnets. • ZnV_0.25Se_0.75 and ZnV_0.25Se with V at the edge interstitial sites are antiferromagnets. • The configuration ZnV_0.125Se_0.875 is half-metallic with band gap of 0.18. • The configurations ZnV_0.25 Se_0.75 and ZnV_0.25Se with V at the body centre and edge interstitial sites are metallic. The spin polarised density functional theory along with self-consistent plane wave pseudopotential is used to investigate the electronic and magnetic properties of V-doped ZnSe at Se and interstitial sites. The generalized gradient approximation is used for the exchange-correlation potential. The equilibrium lattice constants, bulk modulus and its pressure derivatives are calculated. It is found that the lattice parameter enhances while V is at the Se and interstitial sites. The ZnV_0.125Se_0.875 and ZnV_0.25Se with V at the body centre interstitial sites configurations are ferromagnets while ZnV_0.25Se_0.75 and ZnV_0.25Se with V at the edge interstitial sites are antiferromagnets. The antiferromagnetic phase with V at the edge interstitial sites is the most stable. The configuration ZnV_0.125Se_0.875 is half-metallic with band gap of 0.18 eV while the configurations ZnV_0.25Se_0.75 and ZnV_0.25Se with V at the body centre and edge interstitial sites are metallic.