A density functional study of second-order susceptibilities in calcium samarium oxyborate Ca4SmO(BO3)(3)

作者：Reshak Ali H^*; Auluck S; Kityk I V

来源：Journal of Physics D: Applied Physics , 2009, 42(8): 085406.

DOI：10.1088/0022-3727/42/8/085406

We report calculations of the linear and nonlinear optical susceptibilities (second harmonic generation) for calcium samarium oxyborate Ca4SmO(BO3)(3) using the full-potential linear augmented plane wave method. Our calculations show that this compound is metallic-like with density of states at the Fermi energy E-F, N(E-F) = 421.6 states/Ry-cell or a bare electronic specific heat coefficient of 73.14 mJ mole(-1) K-2. We find that the metallic behaviour is due to the strong overlap of the Sm and O states around EF. We have performed calculations for the two contributions to epsilon(omega), namely, intra-band and inter-band transitions. The effect of the intra-band term is significant for energies less than 1 eV. We have calculated the various components of the second-order susceptibility tensor and find that chi((2))(111)(omega) is the dominant component. We find opposite signs for the contributions of 2 omega and 1 omega inter-/intra-band to the real and imaginary parts of the dominant component throughout the wide optical frequency range.

• 出版日期2009-4-21