Ab-initio spin polarized electronic structure calculations for TixGanAsm photovoltaic materials

摘要: A half-metallic isolated band in the band-gap of GaAs and GaP semiconductors has been found for Ti Sc transition metal impurities proposed as highly-efficient photovoltaic materials. In this paper, we have investigated by first principle calculations, spin polarized non-polarized dispersion structures lattice constants Ga3As4Ti Ga4As3Ti alloy semiconductor compounds. We carried out a comparative study these compounds order to identify basic features intermediate formation band-gap. use an ab-initio fully self-consistent density functional theory method local approximation (LDA), with norm-conserving, non-local pseudopotentials core electrons. To assess results, determined electronic properties compared them experimental results. find that wave functions GanAsmTi noticeably modify nature already shown corresponding paramagnetic