1996 Fiscal Year Final Research Report Summary
Development of a computer software for design and characterization of new materials on the basis of first principles calculations
| Project/Area Number |
07555213
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (A)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 試験 |
|---|
| Research Field |
Structural/Functional materials
|
|---|
| Research Institution | KYOTO UNIVERSITY |
|---|
Principal Investigator |
ADACHI Hirohiko Kyoto Univ., Engineering, Professor, 工学研究科, 教授 (60029105)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
SHIOKAWA Shoji NEC co., System Group, Chief, システム課, 課長
HAYAFUJI Yoshinori Sony co., LSI Research Center, Derector, LSI研究所, 部長
ASHIDA Yoshiro Kobelco Ltd., Chemical Analysis Center, Director, 分析解析室, 部長
TANAKA Isao Kyoto Univ., Energy Science, Assoc.Professor, 助教授 (70183861)
KAWAI Jun Kyoto Univ., Engineering, Assoc.Professor, 工学研究科, 助教授 (60191996)
|
|---|
| Project Period (FY) |
1995 – 1996
|
| Keywords | DV-Xalpha method / XPS / ESCA / EELS / XANES / XES / Materials design |
|---|
| Research Abstract |
A new computer software for design and characterization of new materials is developed on the basis of quantum mechanical calculations. The user interface for input and output of a first principle molecular orbital calculation by discrete variational Xalpha method became more friendly for researchers in materials research and development. Parallel to this improvement, first principles calculation of electron spectroscopy results, such as ESCA,Auger spectroscopy, EELS,X-ray emission spectroscopy etc.are made possible in the present system.
Using this computer software, trials for advanced materials have been made for systems composed of semiconductor devices, metallic materials and ceramics.
Computation of large clusters composed of more than 100 atoms has also been made in the same computational procedure in order to achieve realistic computational results.
|
Research Products
(10 results)
