6 research outputs found
Theoretical Study of Thermopower Behavior of LaFeO Compound in High Temperature Region
The electronic structure and thermopower () behavior of LaFeO
compound were investigated by combining the ab-initio electronic structures and
Boltzmann transport calculations. LSDA plus Hubbard U (U = 5 eV) calculation on
G-type anti-ferromagnetic (AFM) configuration gives an energy gap of 2
eV, which is very close to the experimentally reported energy gap. The
calculated values of effective mass of holes (m) in valance band
(VB) are found 4 times that of the effective mass of electrons
(m) in conduction band (CB). The large effective masses of holes
are responsible for the large and positive thermopower exhibited by this
compound. The calculated values of using BoltzTraP code are found to
be large and positive in the 300-1200 K temperature range, which is in
agreement with the experimentally reported data.Comment: 4 pages, 3 figures, 1 tabl