文章基本信息

标题：Natural arsenic with a unique order structure: potential for new quantum materials
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作者：Akira Yoshiasa ; Makoto Tokuda ; Masaaki Misawa 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2019
卷号：9
期号：1
页码：1-7
DOI：10.1038/s41598-019-42561-8
出版社：Springer Nature
摘要：Study of arsenic (As) provides guidelines for the development of next-generation materials. We clarify the unique structure of the third crystalline polymorph of natural As (Pnm2 1 -As) by crystallographical experiment and the electronic structure by first-principles computational method. The crystal structure of Pnm2 1 -As is a novel structure in which the basic portions of semi-metalic grey-As and semi-conductor black-As are alternately arranged at the atomic level. For both covalent and van der Waals bonding, the contributions of sd and pd hybridizations are important. Van der Waals bonding characteristics and d orbital contributions can be varied by control of layer stacking. Total charges are clearly divided into positive and negative in the same elements for the grey-As and black-As portions, respectively, is of importance. The sequence in which one-dimensional electron donor and acceptor portions alternate in the layer will be the first description.