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IPM > School of Physics > Groups > Condensed Matter Physics > Ab initio Calculation and Electronic Structure Research Interests |
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Ab initio Calculation and Electronic Structure Research Interests |
| Study of Equation of States for RbxC60 (x=3,4 and 6) and electronic Structure for this materials. |
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Ab initio electronic structure calculations are carried out for these compounds as a function of pressure and the resulting electron momentum densities are compared with directional Compton profiles measures as a function of pressure. Compton profiles are being calculated for RbxC60 using wavefunctions obtained from pseudopotential, local density functional calculations for these materials. The results are used to explain the discrepancies between the predictions of the LDA calculations and experimental results. |
| Electronic Structure of Cu2O. |
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Study of bonding and anti-binding between Cu-Cu , Cu-O and O-O atoms in Cu2O structure is the most important parameter to understand high temperature copper oxide superconductors.One-Dimensional Fourier Transform of Compton Scattering should be helping us to this study. We invite researchers or PhD students who are interested on electronic study of materials to collaborate. |
| Peoples: |
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A.A. Sabouri-Dodaran (IPM and
Payame-Noor University)
Ch. Bellin, M. Marangolo, F. Mauri, G. Fiquet, G. Loupias (Université Paris 6 (IMPMC)) M. Mezouar, Th. Buslaps, (ESRF Grenoble-France) C. Hérold (Université Henri Poincaré Nancy-France) S. Rabii (University of Pennsylvania) |
| Papers: |
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J. Phys. Chem. Solids vol. 67 , 1132 (2006)
Phy. Rev. B 72, 085412 (2005) Phy. Rev. B 70, 174114 (2004) |
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