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

The electronic structure and transport properties were calculated for the filled-skutterudites 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 of LaFe4Sb12 with the different pressures. The Seebeck coefficient can be enhanced by increasing pressure and n-doping of LaFe4Sb12. Our calculation shows that the electronic conductivity σ / τ of LaFe4Sb12 can be improved by doping. The peak value of the n-doped material increases faster than that of p-doped with increased pressure, indicating that the n-doping can greatly enhance the electrical transport properties of the LaFe4Sb12 compound under high pressure.