First-principles investigation of electronic structure and transport properties of the filled skutterudite LaFe4Sb12 under different pressures

► The Fermi level shifts downward and the band gaps increase with the pressure increasing. ► The moving of Fe 3d and La 4d decides the physical properties with the different pressures. ► The Seebeck coefficient can be enhanced by increasing pressure and n-doped of LaFe4Sb12. ► The electronic conductivity σ/τ can be improved by doping. ► The n-doped can greatly enhance the electrical transport properties under high pressure.