Calculation of the wave functions for semi-infinite crystals with linear methods of band theory

被引：13

作者：

Krasovskii, EE ^{[1
]}

Schattke, W ^{[1
]}

机构：

[1] Univ Kiel, Inst Theoret Phys, D-24118 Kiel, Germany

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.59.R15609

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a variational method to solve the Schrodinger equation for a semi-infinite crystal. The complex band structure is generated by the inverse extended linear augmented plane wave k.p method. The trial function is continuous and smooth over the whole space and it satisfies by construction the equation ((H) over cap-E)Phi=0 both in the crystal and in the vacuum half-spaces. In the surface region the equation delta parallel to((H) over cap-E)Phi parallel to=0 is solved. The formalism is applicable to potentials of general shape in the surface region. The procedure is applied to calculations of low energy electron diffraction spectra for the (111) surfaces of the fee metals Cu, Ag, Ni, Pd, and Al. [S0163-1829(99)50124-0].

引用

页码：R15609 / R15612

页数：4

共 13 条

[1] SELF-CONSISTENT ELECTRONIC-STRUCTURE OF SOLID SURFACES [J].