Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: A DFT study

Abstract

We have carried out first-principles spin polarized calculations to obtain comprehensive information regarding the structural, magnetic, and electronic properties of the Mn-doped GaSb compound with dopant concentrations: x = 0.062, 0.083, 0.125, 0.25, and 0.50. The plane-wave pseudopotential method was used in order to calculate total energies and electronic structures. It was found that the MnGa substitution is the most stable configuration with a formation energy of ∼1.60 eV/Mn-atom. The calculated density of states shows that the half-metallic ferromagnetism is energetically stable for all dopant concentrations with a total magnetization of about 4.0 μB/Mn-atom. The results indicate that the magnetic ground state originates from the strong hybridization between Mn-d and Sb-p states, which agree with previous studies on Mn-doped wide gap semiconductors. This study gives new clues to the fabrication of diluted magnetic semiconductors.

Magnetic Properties in Mn-Doped δ-MoN: A Systematic Density Functional Theory Study

“…A large positive J value (such as 23.9 meV of (0, 6) configuration) indicates a strong FM spin exchange coupling of the Mn–Mn pair, which may lead to a high coercivity. The Curie temperature T C can be roughly estimated by means of the mean-field approximation and calculated according to the following equation [ 50 ]: where Δ E is the total energy difference between AFM and FM states and k B is the Boltzmann constant. Using Equation (2), the T C of (0, 1), (0, 6), (0, 8) and (0, 11) configurations are estimated to be higher than the room temperature; especially, the T C of (0, 6) configuration is up to 2951 K. Such high Curie temperatures make the material promising for practical applications.…”

Electronic Structure and High Magnetic Properties of (Cr, Co)-codoped 4H–SiC Studied by First-Principle Calculations

“…Our results show that magnetic atoms tend to be ferromagnetic coupled, as shown in Table 1, the most stable configuration of ferromagnetism is the (0, 10) configuration with ∆E FM −244.3 meV. In the experiment, the influence of the structure for the company and magnetic doping SiC film was studied by Sun et al [39], and they found that when the annealing temperature rose to 1200 • C, the doping atom Co formed the compound complete CoSi, and the magnetic film results showed that all films exhibit intrinsic ferromagnetism at 300 K. In order to evaluate the intensity of FM magnetic coupling, the T C is roughly estimated by the mean-field approximation method of total energy difference ∆E FM = E FM −E AFM , and calculated by the following formula [40,41]:…”

Prediction of Interesting Ferromagnetism in Janus Semiconducting Cr2AsP Monolayer

“…[18,19] Recently, we have identified several half-metallic materials by using transition metal elements to dope group III-V binary semiconductors. [20][21][22][23][24] Sezã et al [25] investigated Mn-doped GaSb using the density functional theory method and found that the doped material has FM halfmetallic properties. On the other hand, magnetic half-metallic materials made by doping have better compatibility compared with semiconductors and have shown high research and application value, so the research on this type of half-metallic materials have attracted increasing attention.…”