Calculation of the effective interaction parameter in theLDA+Umethod by a linear response approach forFe(OH)2
| Autor: | Nasser Nafari, Khadijeh Imani, Mansoureh Pashangpour, Amir Abbas Sabouri-Dodaran |
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| Rok vydání: | 2009 |
| Předmět: | |
| Zdroj: | Physical Review B. 80 |
| ISSN: | 1550-235X 1098-0121 |
| DOI: | 10.1103/physrevb.80.155111 |
| Popis: | In this paper we have investigated the electronic properties of $\text{Fe}{(\text{OH})}_{2}$ hydroxide by using the spin-polarized version of the generalized gradient approximation $(\ensuremath{\sigma}\text{-GGA})$ as well as the $\ensuremath{\sigma}\text{-GGA}+U$. Our calculations for the iron hydroxide show that the $\ensuremath{\sigma}\text{-GGA}$ results are at variance with experimental findings. On the other hand, we have shown that $\ensuremath{\sigma}\text{-GGA}+U$ is capable of opening a gap at the Fermi level resulting in an insulating ground state. Moreover, the frequencies of the Raman-active ${\text{A}}_{1g}(\text{OH})$ and infrared-active ${\text{A}}_{2u}(\text{OH})$ 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. |
| Databáze: | OpenAIRE |
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