Ga1-xScxN结构和电子性能的Ab-initio研究

IF 0.1 Q4 PHYSICS, CONDENSED MATTER

Journal of Condensed Matter Nuclear Science Pub Date : 2023-06-01 DOI:10.61343/jcm.v1i01.3

Sahil Soni, D. Ahlawat

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引用次数: 0

摘要

在这项工作中，我们计算了Sc掺杂GaN在不同构型下的结构和电子特性。在密度泛函理论的框架下，利用第一性原理全势线性化论证平面波(FP-LAPW)方法进行研究。本文采用Perdew、Burke和Ernzerhof的广义梯度近似(GGA)来描述交换效应和相关效应。我们得到的结构参数和能带结构的计算结果与实验结果和其他理论工作结果吻合得很好。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Ab-initio study of structural and electronic properties of Ga1-xScxN

In this work, we have calculated the structural and electronic properties of Sc doped GaN in different configurations. This study has been done using first principles full potential linearized argumented plane wave (FP-LAPW) method within the framework of Density Functional Theory. Here we used the generalized gradient approximation (GGA) of Perdew, Burke and Ernzerhof for exchange and correlation effects. Our results obtained for structural parameters and band structures are in good agreement with experimental results as well as other theoretical work.

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来源期刊

Journal of Condensed Matter Nuclear Science Energy-Nuclear Energy and Engineering

CiteScore

0.50

自引率

0.00%

发文量

期刊介绍： The Journal of Condensed Matter Nuclear Science is an open-access electronic journal that accepts scientific papers of high quality concerned with subjects relating to nuclear processes in condensed matter. Papers may focus on the results of experimental studies, theoretical studies, or a combination of these. Topics to which the journal is addressed include:- Calorimetry, energy production in metal hydrides and deuterides; Correlations, or lack of correlations, between energy production and possible nuclear products Materials science issues that are important for the development of nuclear effects in condensed matter Electrochemical issues concerning loading, surface chemistry, resistance diagnostics and other issues concerning metal hydrides and metal deuterides Observations of nuclear products, charged particles, neutrons, tritium, X-ray and gamma emission in metal hydrides Production of new elements or isotopes in metal hydrides and metal deuterides; and modification of isotopic distributions Induced radioactivity in metal deuterides and metal hydrides Accelerator experiments on metal deuterides and metal hydrides Models for nuclear processes in the condensed matter.