High Curie Temperature and Half‐Metallic Ferromagnetism in ZnSe:Co,Ni with Wurtzite Structure: First‐Principles Study
Vusala Nabi Jafarova, Nazim Mamedov, M. A. Musaev
Abstract
The aim is to examine the spin‐polarized electronic band structures, the density of states (DOS) as well as magnetism of Co x Zn 1− x Se and Ni x Zn 1− x Se diluted magnetic semiconductors (DMSs) in the ferromagnetic (FM) phase, and with 12.5% and 6.25% concentrations of impurity. The calculations are implemented by the recent ab initio norm‐conserving FHI pseudopotential method within the local spin density approximation and Hubbard U (LSDA + U) method. The analysis of the total DOS (TDOS) curves shows the half‐metallic FM character for Ni‐doped and (Co, Ni)‐co‐doped ZnSe with a half‐metallic bandgap of 1 ÷ 1.6 eV. The exchange splittings produced by dopant d states are determined: for the Co x Zn 1− x Se, it is obtained that the effective potential for the majority spin is more attractive than for the minority spin. The total magnetic moments of Co‐doped, Ni‐doped, and co‐doped ZnSe DMSs are found to be equal to 3, 4, and 5.0 μ B , respectively. The Curie temperature of Ni x Zn 1− x Se is higher than room temperature and this is half‐metallic ferromagnetic (HMFM) material for spintronics application. Co‐doped ZnSe is an excellent choice for electronic devices owing to its below Curie temperature.