Ab-initio study of magnetic, electronic and optical properties of ZnSe doped-transition metals

Electronic and Magnetic Properties of the Bulk and Surfaces of Rock salt KM (M = Se and Te): A Density Functional Theory Study

“…Figure 10 shows the surface energies of different surfaces as calculated by (4). The vertical dashed lines indicate the restrictions over μ slab Se μ slab Te according to (7). The (001) and (110) surfaces have constant surface energies because of the equal numbers of the K and Se (Te) atoms at these surfaces.…”

“…After that, a number of half-metallic ferromagnets are found theoretically and experimentally. Half-Heusler alloys such as CoMnTe and IrMnAs [3,4]; full-Heusler alloys such as Ti 2 NiAl and Zr 2 CoAl [5,6]; diluted magnetic semiconductors such as Cr, Fe, and Co-doped ZnSe [7]; some of the binary compounds that contain transition metals such as TiTe and MnAs [8][9][10]; and the binary materials that do not contain transition elements such as MC (M = Ca, Sr, and Ba) [11] and MS (M = Li, Na, K, and Cs) [12][13][14] are some of the materials that are approved to be half-metals. Among these half-metallic ferromagnets, the materials that do not contain transition elements seem to be more appropriate in order to be used in spintronic devices because they might have high Curie temperatures [11,14].…”

Theoretical investigation of electronic, magnetic and optical properties of ZnSe doped TM and co-doped with MnTM (TM: Fe, Cr, Co): AB-initio study

“…Furthermore, in recent years ZnSe has proved to be a particularly interesting dilute magnetic semiconductor when doped with Mn [9]. Transition metals (TM) doped ZnSe have attracted large research interest as new, efficient device materials [10], with the possibility of being used as microelectronic magnetic when doped with a variety of 3d transition metal ions such as Mn [11], Co [12], Cu [13] Fe [14] and Cr [15]. The recent studied of these compounds show that, MnZnSe and CuZnSe could be used in spintronic devices only if additional dopants are introduced; on the contrary, CrZnSe, FeZnSe and CoZnSe [10]which showed delocalized quality and might be promising half-metallic and ferromagnetic materials for applications in spintronics.…”

Study on structural, magnetic properties of undoped and Ni doped CdS nanoparticles

“…Due to this substitution, these materials not only preserve the semiconducting properties but also acquire magnetism. A strong spin dependent coupling exists between the electronic states of parent semiconductor and dopant atoms which results in metallic behavior for one spin channel and semiconducting for the second in the resultant DMS compound [35][36][37][38][39]. But, considerable interest has been focused on Ni-doped systems, as Ni 2 þ (3d 8 or 3d 9 ) exists in a singlet ground state having tetrahedral coordination environment and is easily introduced into host II-VI semiconducting material.…”