(001)，(110)和(111)取向超晶格的晶体学输入数据。

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-08-01 Epub Date: 2012-07-17 DOI:10.1107/S0108768112030091

Z Touaa, Nadir Sekkal

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引用次数: 2

摘要

研究了(001)-、(110)-和(111)取向超晶格(SLs)的一般性质。特别地，我们推导并详细地给出了这些系统的对称性。作为测试，利用获得的数据，利用基于局域密度泛函近似(LDA)的第一原理全势线性松饼锡轨道(FPLMTO)方法的精确版本计算了标准GaAs/AlAs系统的电子结构和间隙。

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Crystallographic input data for (001)-, (110)- and (111)-oriented superlattices.

General aspects concerned with (001)-, (110)- and (111)-oriented superlattices (SLs) have been investigated. In particular, the symmetry of these systems have been derived and given in detail. As a test, the obtained data have been utilized to calculate electronic structures and gaps of a standard GaAs/AlAs system using an accurate version of the first principle full potential linear muffin-tin orbital (FPLMTO) method based on a local-density functional approximation (LDA).

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来源期刊

Acta Crystallographica Section B-structural Science 化学-晶体学

自引率

5.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.