The electronic and magnetic properties of double-layered Roddlesdon-Popper compounds, La1+2xSr2-2xMn2O7 with different doping x from 0.0 to 0.2 have been calculated using the full-potential linear muffin-tin orbital method. The total energies, band structures, densities of states, and Fermi surfaces were investigated by means of the virtual crystal approximation. The band structure of La1+2xSr2-2xMn2O7 is found to be that of a half-metallic ferromagnet, in agreement with experiment. The density of states shows that La and Sr act solely as electron donors and have almost no states at or below the Fermi level, and therefore a rigid band approximation can be considered as a good approximation to describe the effects of doping. The calculated Mn magnetic moments increase from 3.09μB to 3.24μB when the doping increases from 0.0 to 0.2, which is in qualitative agreement with experiment. The calculated Fermi surface shows pronounced nesting features along the Γ-X directions in the undoped case, which implies a possible charge- or spin-density wave instability in this material.
|Number of pages||5|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Nov 15 2000|
ASJC Scopus subject areas
- Condensed Matter Physics