2013 Fiscal Year Final Research Report
A theoretical research on highly-correlated electronic structure with electron-density fluctuation in solids
| Project/Area Number |
22540374
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Condensed matter physics II
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| Research Institution | Kyoto Sangyo University |
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Principal Investigator |
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| Project Period (FY) |
2010-04-01 – 2014-03-31
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| Keywords | 強相関系 |
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| Research Abstract |
A first-principles relativistic band theory to calculate electronic structures including charge-density fluctuation in solids has been proposed and its program code has been developed. The new full-potential band theory, which is designed with the electronic structure research on f-electron compounds in actinide series, is constructed from a linearized augmented-plane-wave method based on the Dirac relativistic equation.
In pseudocharge region of the full-potential method, the charge-density fluctuation can be calculated within a STLS approximation, and accordingly the relativistic band structure is obtained with the corresponding effective potentials. The effectiveness and impact of the theory were confirmed from a comparison between recent angle-resolved photoemission spectra and the calculated band structure.
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