| ab initio studies on molecular conductor (BEDSe-TTF)(2) Fe(CN)(5)NO | |
| K. L. Yao; H. B. Tu; W. Z. Wang | |
| 2001 | |
| Source Publication | Communications in Theoretical Physics
 |
| ISSN | 0253-6102 |
| Volume | 36Issue:6Pages:729-732 |
| Abstract | In this paper the ab initio study using pseudopotential plane wave method with the local spin density functional approximation is presented for the molecular conductor (BEDSe-TTF)(2)[Fe(CN)(5)NO]. The mean electronic density distributions are obtained, and we find that the extended pi orbital of the selenium does not affect the properties of material as assumed in other papers and the "side-by-side" type S...S interaction is the primary interaction between donors. From band structure calculations we analyze the influence of the NO groups on the electronic structure and magnetic properties of molecule. It is shown that the itinerant electrons important to electronic properties in these types of hybrids are delocalized electrons contributed by NO groups, instead of by the 3d electrons of Fe. Additionally, we have found that the localized magnetic moment is also contributed by the NO groups in this molecular conductor. From total energy calculations the molecular structure with the lowest energy is found due to the interaction between split spins, and the particular positions of the NO groups are obtained. |
| description.department | huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;yao, kl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china |
| Keyword | Molecular Conductor Electronic Band Structure Magnet Charge-transfer Salts Donors Model Approximations Systems Anions Ru |
| URL | 查看原文 |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/36879 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | K. L. Yao,H. B. Tu,W. Z. Wang. ab initio studies on molecular conductor (BEDSe-TTF)(2) Fe(CN)(5)NO[J]. Communications in Theoretical Physics,2001,36(6):729-732. |
| APA | K. L. Yao,H. B. Tu,&W. Z. Wang.(2001).ab initio studies on molecular conductor (BEDSe-TTF)(2) Fe(CN)(5)NO.Communications in Theoretical Physics,36(6),729-732. |
| MLA | K. L. Yao,et al."ab initio studies on molecular conductor (BEDSe-TTF)(2) Fe(CN)(5)NO".Communications in Theoretical Physics 36.6(2001):729-732. |
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