Ab initio calculation of the band structure and properties of modifications of the Ti-=SUB=-3-=/SUB=-Sb compound doped with lithium

Using the density functional theory (DFT) in local electron spin approximation (LSDA), 2x2x2 supercells based on Ti 3 Sb compound have been studied. The contained their own vacancies and doped lithium atoms replacing and/or Sb. DFT-LSDA method was used to calculate structural, electronic, magnetic properties, enthalpy of formation, cohesion energy two modifications compound. We studied with cubic system (A15 type structure; a=5.217 Angstrem) tetragonal (D8 m a=10.457 Angstrem, c=5.258 Angstrem). It has established that distribution states a more metallic character than for D8 modification. enhancement "metallicity" modification A15 is associated an increase Ti-Sb interatomic distance crystal. Due this, degree bonding increases during electronic interaction between near Fermi level In DFT calculations, spin-polarized taken into account. both ) s-, p-, d-states "up" "down" there imbalance population levels. Defect-containing were by calculations. shown lattices crystals moment (M) as compared value M (M=0.08 μ B "pure" Considering Al5 also interesting material Li-ion batteries, we Sb-Li lithium. Li-doping creation changes Correspondingly, resulting moments or change. formation are calculated. calculations structural stability binary compounds (phases) carried out, conodes phases Ti-Sb-Li established. isothermal section plotted at 298 K. introduction various concentrations (≤6.25 at.% Li) (Space group Pm3 n; N 223; crystal lattice reduces partial supercell. Keywords: intermetallic compounds, modification, doping lithium, Sb-Li, supercell, phase stability.