Enhancement of the spin-glass transition temperature through -orbital hybridization in
To gain insight into the spin-glass state of diluted magnetic semiconductors, we have examined the magnetic and electronic properties of using density-functional theory as well as performed magnetization measurements on the and 0.55 systems to demonstrate a clear spin-glass transition consistent with previous literature. Using a generalized gradient approximation, we investigate the electronic and magnetic properties for , 0.075, 0.15, 0.25, and 0.50 doping levels using the magnetic moment of as guide for the dependence of the Hubbard onsite potential on the electronic structure. Simulations on both ferromagnetic (FM) and antiferromagnetic (AFM) configurations yield a distinct AFM ground-state preference, which is consistent with a zero-magnetic-moment spin-glass state. Here an onsite potential of up to 8 eV on the Mn orbitals is needed to harden the magnetic moment toward . From our analysis of the electronic structure evolution with doping and onsite potential, we confirm the semiconducting state of the Mn-doped ZnTe as well as show that the presence of Mn incorporated into the ZnTe matrix at the Zn lattice site produces magnetic interactions through the Te ions with a distinct Te-Mn -orbital hybridization. Furthermore, we show that this hybridization is activated with the Mn doping above 0.25 concentration, which corresponds to the doping level in which the spin-glass transition begins to rise. Therefore, it is likely that the coupling of -orbital hybridization of the Mn and Te orbitals is a precursor to the enhancement of the spin-glass transition temperature.
Physical Review B
Digital Object Identifier (DOI)
Alcantara, Barrett, S., Matev, D., Miotkowski, I., Ramdas, A. K., Pekarek, T. M., & Haraldsen, J. T. (2021). Enhancement of the spin-glass transition temperature through pd -orbital hybridization in Zn1−xMnxTe. Physical Review. B, 104(10), 1–. https://doi.org/10.1103/PhysRevB.104.104423