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Novel electronic properties of monoclinic MP4 (M = Cr, Mo, W) compounds with or without topological nodal line.


ABSTRACT: 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 semiconductor with an indirect band gap of 0.47 eV in association with the p orbital of P atoms, while [Formula: see text] is a Dirac semimetal with an isolated nodal point at the [Formula: see text] point and [Formula: see text] is a topological nodal line semimetal with a closed nodal ring inside the first Brillouin zone relative to the d orbital of Mo and W atoms, respectively. Comparison of the phosphides with group VB, VIB and VIIB transition metals shows a trend of change from metallic to semiconducting behavior from [Formula: see text] to VIIB-[Formula: see text] compounds. These results provide a systematical understandings on the distinct electronic properties of these compounds.

SUBMITTER: Khan MR 

PROVIDER: S-EPMC7359338 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature

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Novel electronic properties of monoclinic MP<sub>4</sub> (M = Cr, Mo, W) compounds with or without topological nodal line.

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]

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