Ontology highlight
ABSTRACT:
SUBMITTER: Khan MR
PROVIDER: S-EPMC7359338 | biostudies-literature | 2020 Jul
REPOSITORIES: biostudies-literature
Khan Muhammad Rizwan MR Bu Kun K Chai Jun-Shuai JS Wang Jian-Tao JT
Scientific reports 20200713 1
Transition metal phosphides hold novel metallic, semimetallic, and semiconducting behaviors. Here we report by ab initio calculations a systematical study on the structural and electronic properties of [Formula: see text] (M = Cr, Mo, W) phosphides in monoclinic C2/c ([Formula: see text]) symmetry. Their dynamical stabilities have been confirmed by phonon modes calculations. Detailed analysis of the electronic band structures and density of states reveal that [Formula: see text] is a semiconduct ...[more]