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 hbox {MP}_4 (M = Cr, Mo, W) phosphides in monoclinic C2/c (C_{2h}^6) symmetry. Their dynamical stabilities have been confirmed by phonon modes calculations. Detailed analysis of the electronic band structures and density of states reveal that hbox {CrP}_4 is a semiconductor with an indirect band gap of 0.47 eV in association with the p orbital of P atoms, while hbox {MoP}_4 is a Dirac semimetal with an isolated nodal point at the Gamma point and hbox {WP}_4 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 hbox {VB-MP}_4 to VIIB-hbox {MP}_4 compounds. These results provide a systematical understandings on the distinct electronic properties of these compounds.
Highlights
Transition metal phosphides hold novel metallic, semimetallic, and semiconducting behaviors
The metals environments in MP4 compounds can be described as the octahedral coordination environment, in which metal atoms are always octahedrally surrounded by P atoms, while P atoms have tetrahedrally coordinated environment
We find that the nodal points of valence and conduction bands in WP4 form a continuous nodal ring in the full Brillouin zone (BZ), WP4 can be termed as a topological nodal line semimetal with a closed nodal ring protected by PT symmetry[34,35,41]
Summary
Transition metal phosphides hold novel metallic, semimetallic, and semiconducting behaviors. Comparison of the phosphides with group VB, VIB and VIIB transition metals shows a trend of change from metallic to semiconducting behavior from VB-MP4 to VIIB-MP4 compounds These results provide a systematical understandings on the distinct electronic properties of these compounds. Transition metal phosphides (TMPs) have been attracted considerable research interest due to their structural and compositional diversity that results in a broad range of novel electronic, magnetic and catalytic properties[1,2,3,4]. This family consists of large number of materials, having distinct crystallographic structures and morphologies because of choices of different TMs and phosphorus a toms[5]. Topological NLSMs have been found in CaP341, Ca3P242 phosphides and 3D graphene network s tructures[43,44,45,46,47,48,49,50,51,52,53,54], etc
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