High-throughput design and computational screening of PdBiSe-like equiatomic system with multi-fold fermions

IF 4.2 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing Pub Date : 2024-11-25 DOI:10.1016/j.mssp.2024.109129

Diwei Shi , Jiexi Song , Yanqing Qin , Xinyu Chen , Shiyu Du

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Abstract

The PdBiSe-like structure material stands out as singular topological properties, characterized by its unique six-fold degenerate fermions. With the aim of exploring more topological materials of PdBiSe-like system, we embarked on thorough high-throughput screening and computational analysis of PdBiSe-like structures, utilizing first-principles calculations coupling the OQMD and MP Database. This meticulous process yielded 75 stable phases, 9 of which are previously discovered phases, while the remaining 66 represent hitherto unreported novel configurations. Notably, through intricate band structure calculations, we uncovered that 31 of these structures possess six-fold degenerate fermions at R high-symmetry points within reciprocal space. As a result, our high-throughput screening not only reconfirmed the 9 known PdBiSe-like topological materials but also unearthed 22 new topological quantum materials, recognized with six-fold degenerate fermion states proximate to the Fermi level, thereby expanding the topological material realm of PdBiSe-like system.

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高通量设计和计算筛选具有多费米子的 PdBiSe 类等原子系统

类钯孪晶结构材料具有奇异的拓扑特性，其特点是具有独特的六折变性费米子。为了探索更多的类钯铋系拓扑材料，我们利用 OQMD 和 MP 数据库的第一性原理计算，对类钯铋结构进行了彻底的高通量筛选和计算分析。这一细致的过程产生了 75 个稳定相，其中 9 个是以前发现的相，其余 66 个代表了迄今未报道的新构型。值得注意的是，通过复杂的带状结构计算，我们发现其中 31 种结构在倒易空间的 R 个高对称点上具有六倍退化费米子。因此，我们的高通量筛选不仅再次证实了 9 种已知的类钯铋拓扑材料，而且还发现了 22 种新的拓扑量子材料，这些材料在费米级附近具有六倍退化费米子态，从而拓展了类钯铋体系的拓扑材料领域。

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

Materials Science in Semiconductor Processing 工程技术-材料科学：综合

CiteScore

8.00

自引率

4.90%

发文量

780

审稿时长

42 days

期刊介绍： Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy. Each issue will aim to provide a snapshot of current insights, new achievements, breakthroughs and future trends in such diverse fields as microelectronics, energy conversion and storage, communications, biotechnology, (photo)catalysis, nano- and thin-film technology, hybrid and composite materials, chemical processing, vapor-phase deposition, device fabrication, and modelling, which are the backbone of advanced semiconductor processing and applications. Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.