Calculation Of The Effective Interaction Parameter In The Lda Plus U Method By A Linear Response Approach For Fe(Oh)(2)

In this paper we have investigated the electronic properties of Fe (OH)(2) hydroxide by using the spin-polarized version of the generalized gradient approximation (sigma-GGA) as well as the sigma-GGA + U. Our calculations for the iron hydroxide show that the sigma-GGA results are at variance with experimental findings. On the other hand, we have shown that sigma-GGA + U is capable of opening a gap at the Fermi level resulting in an insulating ground state. Moreover, the frequencies of the Raman-active A(1g)(OH) and infrared-active A(2u)(OH) stretching modes of OH group are calculated at ambient conditions. We have found the calculated gap as well as the calculated frequencies are in good agreement with experimental results.