Transition metal impurities as shallow donors in β−Ga2O3

IF 2.5 4区 物理与天体物理 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Physica Status Solidi-Rapid Research Letters Pub Date : 2024-02-21 DOI:10.1002/pssr.202300500
Siavash Karbasizadeh, Sai Mu, Mark E. Turiansky, Chris G. Van de Walle
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A combination of semilocal and hybrid functionals is used to predict their binding energies and hyperfine parameters. The generalized gradient approximation (GGA) allows performing calculations for supercells of up to 2500 atoms, enabling an extrapolation to the dilute limit. The shortcoming of GGA in correctly describing the electron localization is then overcome by the use of the hybrid functional. 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The methodology applied here can be used in calculations for shallow donors in other systems.","PeriodicalId":54619,"journal":{"name":"Physica Status Solidi-Rapid Research Letters","volume":null,"pages":null},"PeriodicalIF":2.5000,"publicationDate":"2024-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica Status Solidi-Rapid Research Letters","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1002/pssr.202300500","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

We present an in-depth investigation of transition-metal impurities (Hf, Zr, Nb and W) as shallow donors in monoclinic using first-principles calculations within the framework of density-functional theory (DFT). A combination of semilocal and hybrid functionals is used to predict their binding energies and hyperfine parameters. The generalized gradient approximation (GGA) allows performing calculations for supercells of up to 2500 atoms, enabling an extrapolation to the dilute limit. The shortcoming of GGA in correctly describing the electron localization is then overcome by the use of the hybrid functional. Results are presented and discussed in light of the application of these transition-metal elements as shallow donors in and their identification in experiment. The methodology applied here can be used in calculations for shallow donors in other systems.
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过渡金属杂质作为 β-Ga2O3 中的浅供体
我们利用密度泛函理论(DFT)框架内的第一性原理计算,深入研究了过渡金属杂质(Hf、Zr、Nb 和 W)作为单斜 Ga2O3$left(\text{Ga}\right)_{2}$ 中的浅供体。\left(\text{O}\right)_{3}$ 的第一原理计算。半局部函数和混合函数的组合被用来预测它们的结合能和超细参数。广义梯度近似(GGA)允许对多达 2500 个原子的超胞进行计算,从而可以推断出稀释极限。然后通过使用混合函数克服了 GGA 在正确描述电子定位方面的不足。根据这些过渡金属元素作为浅供体在 Ga2O3$left(\text{Ga}\right)_{2} 中的应用,对结果进行了介绍和讨论。\left(\text{O}\right)_{3}$中作为浅供体的应用及其在实验中的识别。这里应用的方法可用于计算其他体系中的浅供体。
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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来源期刊
Physica Status Solidi-Rapid Research Letters
Physica Status Solidi-Rapid Research Letters 物理-材料科学:综合
CiteScore
5.20
自引率
3.60%
发文量
208
审稿时长
1.4 months
期刊介绍: Physica status solidi (RRL) - Rapid Research Letters was designed to offer extremely fast publication times and is currently one of the fastest double peer-reviewed publication media in solid state and materials physics. Average times are 11 days from submission to first editorial decision, and 12 days from acceptance to online publication. It communicates important findings with a high degree of novelty and need for express publication, as well as other results of immediate interest to the solid-state physics and materials science community. Published Letters require approval by at least two independent reviewers. The journal covers topics such as preparation, structure and simulation of advanced materials, theoretical and experimental investigations of the atomistic and electronic structure, optical, magnetic, superconducting, ferroelectric and other properties of solids, nanostructures and low-dimensional systems as well as device applications. Rapid Research Letters particularly invites papers from interdisciplinary and emerging new areas of research.
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