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Development of Spin-Charge-Orbital Polarization Simulators with GW Method

引力波法自旋电荷轨道极化模拟器的研制

基本信息

批准号：
17064015
负责人：
JO Takeo
金额：
$ 28.61万
依托单位：
Hiroshima University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research on Priority Areas
财政年份：
2005
资助国家：
日本
起止时间：
2005 至 2008
项目状态：
已结题

项目摘要

局所密度近似(LDA)の範囲では定量的記述が困難な軌道偏極等の秩序状態の定量的記述をめざして、GW近似に基づく第一原理計算コードの開発を進めた。特に、Fock演算子の行列要素計算に有効なk・p法の開発を行った。第一原理計算手法の応用として、スピン軌道相互作用と反転対称性の破れにより生じるバンドのスピン分裂(Rashba効果)の機構解明及び環境低負荷熱電物質の設計指針の構築が計られた。また、厳密対角化法に基づき複素数軌道秩序の発現機構が明らかとなった。

Quantitative description of local density approximation (LDA) quantitative description of local density approximation (GW) quantitative description of local density approximation (local density approximation) range quantitative description of local density approximation (local density approximation) range quantitative description of local density approximation (local density approximation) quantitative description of local density approximation (local density approximation) range quantitative description of local density approximation (local density approximation) quantitative description of local density approximation (local density approximation) quantitative description of local density approximation (local density approximation) quantitative description of local density approximation (local density approximation) quantitative description of local density approximation (local density approximation) quantitative description of local density approximation (local density approximation) quantitative description of local density approximation (local density approximation) quantitative description of local density approximation (local density approximation) quantitative description of local density approximation (local density approximation) quantitative description of local density approximation (local density approximation) quantitative description of local density approximation (local density approximation) quantitative description of local density approximation (local density approximation) quantitative description of In the calculation of row and column elements of special and Fock operators, there is a simple k-p method for calculating row and row elements. In the first principle, the method of calculation is based on the interaction between the equipment and the environment. The interaction between the two systems is symmetrical. The mechanical explanation of the system and the design of the low-load environment are indicated by the organization and the equipment of the environment. The basic principle of this method is to increase the number of elements, and the order of the system is now clear.

项目成果

期刊论文数量（89）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

k・p formalism within FLAPW method

FLAPW 方法中的 k・p 形式主义

DOI：
发表时间：
2009
期刊：
影响因子：
0
作者：
H.;Akai;T. Shishidou
通讯作者：
T. Shishidou

Band calculation in multilayered cuprates

多层铜酸盐的能带计算

DOI：
发表时间：
2007
期刊：
影响因子：
0
作者：
Itoh;Y.; Mikami;K.;浜田典昭
通讯作者：
浜田典昭

Estimation of Thermoelecric property of Fe_2VAL using Bloch Boltzman Equation

使用 Bloch Boltzman 方程估计 Fe_2VAL 的热电性质

DOI：
发表时间：
2007
期刊：
影响因子：
0
作者：
Hiroyuki Nakayama;Tomoya Ono;Hidekazu Goto;and Kikuji Hirose;H. Funashima
通讯作者：
H. Funashima

Ferroelectricity driven by Y d0-ness with rehybridization in YMnO3

DOI：
10.1103/physrevlett.98.217601
发表时间：
2007-05-25
期刊：
PHYSICAL REVIEW LETTERS
影响因子：
8.6
作者：
Cho, D.-Y.;Kim, J.-Y.;Jo, T.
通讯作者：
Jo, T.

kxpformula for use with linearlized augmented plane waves

用于线性化增强平面波的 kxp 公式

DOI：
发表时间：
2008
期刊：
Phys. Rev. B 78
影响因子：
0
作者：
M. Nagano;A. Kodama;T. Shishidou and T. Oguchi;T. Oguchi and T. Shishidou;M. Nagano;T. Oguchi;H. Wu;T.Shishidou and T. Oguchi
通讯作者：
T.Shishidou and T. Oguchi