2001 Fiscal Year Final Research Report Summary
Research on Electronic Functional Materials and their Calculating Methods
| Project/Area Number |
11166261
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas (A)
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Nihon University |
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Principal Investigator |
CHIKATOSHI Satoko College of Humanities and Sciences, Professor, 文理学部, 教授 (30113426)
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| Co-Investigator(Kenkyū-buntansha) |
ISHIDA Hiroshi Nihon University, College of Humanities and Sciences, Associate Professor, 文理学部, 助教授 (60184537)
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| Project Period (FY) |
1999 – 2001
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| Keywords | effective Hamiltonian / transition metal ion / correlation / cluster / first principle calculation / fullerene / Green function / resistivity |
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| Research Abstract |
The aim of our study is to theoretically analyze functional materials by making use of the versatility of metal clusters, semi-conductor clusters, and their composite systems. We have developed four projects ;
(1) Development of a new Green-function formulation to study the semi-infinite surface electronic structure. We have discussed some possible applications to the calculations of the complex band structure, the transmission and reflection coefficients for ballistic transport, and the surface resistivity induced by single 3d adatoms on the surface.
(2) Development of the effective Hamiltonian method. We are advancing the effective Hamiltonian method to study the electron correlation effect of the 2p- and 3d-transition metal ions. We calculate the multiplets-term energies in the various methods such as HF。、X_ヲチ, LDF and GG approximation and discuss the evaluation of these correlation effect.
(3) Magnetism of 3d and 4d transition metal-and alloy- clusters. We have calculated the total bonding energy of these compounds by using the density functional method. The energy in the ferromagnetic state can be written as the two differences, the excitation energy from the spin-down states to the spin-up states and the Stoner exchange energy. The former induces the non-magnetic property of the 4d-, 5d- transition metal clusters and the latter the ferro-magnetic properties of the 3d transition metal clusters.
(4) The study of the bonding nature of a single alkali atom to C_<60> and the bonding between many alkali atoms on C_<60>. We find from the calculated adsorption energy that the most stable geometry is different between lithium and the other alkali atoms for more than the six valence electrons in the alkali atoms. We discuss why the potassium and the sodium atoms prefers to be located in close together and the lithium atoms have the different properties with the sodium and potassium atoms. These support the speculations for some experimental results.
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