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

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 (Pnm2₁-As) by crystallographical experiment and the electronic structure by first-principles computational method. The crystal structure of Pnm2₁-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 gre

SUBMITTER: Yoshiasa A 

PROVIDER: S-EPMC6472341 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature