Novel electronic properties of monoclinic MP4 (M = Cr, Mo, W) compounds with or without topological nodal line
| Autor: | Jian-Tao Wang, Muhammad Rizwan Khan, Kun Bu, Jun-Shuai Chai |
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| Rok vydání: | 2020 |
| Předmět: |
Physics
Multidisciplinary lcsh:R Dirac (software) lcsh:Medicine 02 engineering and technology 021001 nanoscience & nanotechnology Topology 01 natural sciences Article Materials science Semimetal Brillouin zone Atomic orbital Ab initio quantum chemistry methods 0103 physical sciences Density of states lcsh:Q Direct and indirect band gaps lcsh:Science 010306 general physics 0210 nano-technology Monoclinic crystal system |
| Zdroj: | Scientific Reports, Vol 10, Iss 1, Pp 1-9 (2020) Scientific Reports |
| ISSN: | 2045-2322 |
| DOI: | 10.1038/s41598-020-68349-9 |
| Popis: | 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 $$\hbox {MP}_4$$MP4 (M = Cr, Mo, W) phosphides in monoclinic C2/c ($$C_{2h}^6$$C2h6) symmetry. Their dynamical stabilities have been confirmed by phonon modes calculations. Detailed analysis of the electronic band structures and density of states reveal that $$\hbox {CrP}_4$$CrP4 is a semiconductor with an indirect band gap of 0.47 eV in association with the p orbital of P atoms, while $$\hbox {MoP}_4$$MoP4 is a Dirac semimetal with an isolated nodal point at the $$\Gamma$$Γ point and $$\hbox {WP}_4$$WP4 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 $$\hbox {VB-MP}_4$$VB-MP4 to VIIB-$$\hbox {MP}_4$$MP4 compounds. These results provide a systematical understandings on the distinct electronic properties of these compounds. |
| Databáze: | OpenAIRE |
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