Structural properties of PbTe/CdTe interfaces from first principles

被引：51

作者：

Leitsmann, R. ^{[1
]}

Ramos, L. E. ^{[1
]}

Bechstedt, F. ^{[1
]}

机构：

[1] Univ Jena, Inst Festkorpertheorie & Opt, D-07743 Jena, Germany

来源：

PHYSICAL REVIEW B | 2006年 / 74卷 / 08期

基金：

奥地利科学基金会;

关键词：

D O I：

10.1103/PhysRevB.74.085309

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural and energetic properties of the PbTe/CdTe(100), (110), and (111) interfaces are investigated using an ab initio pseudopotential method within a slab approximation. A scheme is proposed to calculate interface energies for polar faces with a resulting dipole moment. The atomic relaxation gives rise to similar effects as those observed for free surfaces. At (110) interfaces the rebonding leads to pronounced additional lateral displacements. The PbTe/CdTe(111) interface is the most energetically stable interface studied. The interface energies are used to predict the equilibrium crystal shape of a PbTe quantum dot embedded in a CdTe host matrix by means of a Wulff construction.

引用

页数：8

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