Numerical Calculation of the Electron Density at the Wigner-Seitz Radius Based on the Thomas-Fermi-Dirac Equation

被引：7

作者：

Ren, Fengzhang ^{[1
]}

Cao, Ke ^{[2
]}

Ren, Jiangzhuo ^{[2
]}

Volinsky, Alex A. ^{[3
]}

Thanh Hai Tran ^{[3
]}

Tian, Baohong ^{[1
]}

机构：

[1] Henan Univ Sci & Technol, Sch Mat Sci & Engn, Luoyang 471003, Peoples R China

[2] Henan Univ Sci & Technol, Sch Mechatron Engn, Luoyang 471003, Peoples R China

[3] Univ S Florida, Dept Mech Engn, Tampa, FL 33620 USA

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2014年 / 11卷 / 02期

基金：

中国国家自然科学基金; 美国国家科学基金会;

关键词：

Electron Density; Thomas-Fermi-Dirac (TFD) Equation; Runge-Kutta Method; Wigner-Seitz Radius; FUNCTIONAL THEORY; THIN-FILMS; MULTILAYERS; EXPLANATION; ATOM;

D O I：

10.1166/jctn.2014.3358

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The fourth order Runge-Kutta method was used to solve the Thomas-Fermi-Dirac (TFD) equation. This method simplifies solving the TFD equation and improves the solution accuracy. The electron density of Cu at the Wigner-Seitz atomic radius was calculated as an example, using the TFD equation. The same method was used to calculate electron densities of other 24 elements at the Wigner-Seitz radius. These results demonstrate a successful application of the Thomas-Fermi-Dirac model in materials research.

引用

页码：344 / 347

页数：4

共 2 条

[1] Structural dependency of some multiple principal component alloys with the Thomas-Fermi-Dirac electron density
Zhaoyuan, Leong
Todd, Lain
Goodall, Russell
SCRIPTA MATERIALIA, 2018, 146 : 95 - 99
[2] Calculation of the electric potential and surface oxygen ion density for planar and spherical metal oxide grains by numerical solution of the Poisson equation coupled with Boltzmann and Fermi-Dirac statistics
Barami, Soudeh
Ghafarinia, Vahid
SENSORS AND ACTUATORS B-CHEMICAL, 2019, 293 (31-40) : 31 - 40

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