Resumen

ESPITIA R., Miguel J.; SALCEDO PARRA, Octavio  y  DIAZ F., John H.. DFT study of the pressure influence on the electronic and magnetic properties of Ga_𝒳Mn_1-𝒳N compound. Rev. mex. fis. [online]. 2013, vol.59, n.5, pp.488-492. ISSN 0035-001X.

We report a firt-principles study of the pressure dependence of electronic and the magnetic properties of Ga_𝒳Mni_1-𝒳N compounds (𝒳 = 0.25, 0.50 and 0.75) in wurtzite-derived structures. We use the full-potential linearized augmented plane wave method (FP-LAPW) within of the density functional theory framework. We found that, the lattice constant vary linearly with Ga-concentration. The magnetic moment changes for a critical pressure. At 𝒳= 0.75, a rather abrupt onset of the magnetic moment from 0 to 6.02 µ_B at Per = 26.50 GPa is observed. For 𝒳= 0.25 and 0.50 Ga concentrations, the magnetic moment increases gradually when the pressure decreases toward the equilibrium value. We study the transition pressure dependence to a ferromagnetic phase near the onset of magnetic moment for each Ga_𝒳Mni_1-𝒳N compounds. The calculation of the density of states with Ga concentration is carried out considering two spin polarizations. The results reveal that for 𝒳= 0.75 the compound behaves as a conductor for the spin-up polarization and that the density of states for spin-down polarization is zero at the Fermi level. At this concentration the compound presents a half metallic behavior; therefore this material could be potentially useful as spin injector. At high pressures P > P_cr the compounds exhibit a metallic behavior.

Palabras llave : FP-LAPW; magnetic semiconductors; pressure dependence.

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