Natural arsenic with a unique order structure: potential for new quantum materials

Akira Yoshiasa, Makoto Tokuda, Masaaki Misawa, Fuyuki Shimojo, Koichi Momma, Ritsuro Miyawaki, Satoshi Matsubara, Akihiko Nakatsuka, Kazumasa Sugiyama

    Research output: Contribution to journalArticlepeer-review

    10 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Article number6275
    JournalScientific reports
    Volume9
    Issue number1
    DOIs
    Publication statusPublished - Dec 1 2019

    ASJC Scopus subject areas

    • General

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